6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

C198H140N4O2 — CID 161161539

IUPAC6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
SMILESCC(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc5c(c4)C(C)(C)c4cc6c7ccccc7c7ccccc7c6cc4-5)cc3c3ccccc23)cc1.CC1(C)c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc4c5ccccc5c(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc6c(c5)-c5cc7c8ccccc8c8ccccc8c7cc5C6(C)C)cc4c4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C108H70N2O2.C90H70N2/c1-107(2)97-53-51-67(55-93(97)95-57-87-75-27-9-5-23-71(75)73-25-7-11-29-77(73)89(87)59-99(95)107)109(65-47-43-63(44-48-65)69-37-21-39-85-83-35-17-19-41-103(83)111-105(69)85)101-61-91-80-32-14-16-34-82(80)102(62-92(91)79-31-13-15-33-81(79)101)110(66-49-45-64(46-50-66)70-38-22-40-86-84-36-18-20-42-104(84)112-106(70)86)68-52-54-98-94(56-68)96-58-88-76-28-10-6-24-72(76)74-26-8-12-30-78(74)90(88)60-100(96)108(98,3)4;1-53(2)55-33-37-57(38-34-55)91(59-41-43-71-81-47-75-65-25-13-9-21-61(65)63-23-11-15-27-67(63)77(75)49-85(81)89(5,6)83(71)45-59)87-51-79-70-30-18-20-32-74(70)88(52-80(79)69-29-17-19-31-73(69)87)92(58-39-35-56(36-40-58)54(3)4)60-42-44-72-82-48-76-66-26-14-10-22-62(66)64-24-12-16-28-68(64)78(76)50-86(82)90(7,8)84(72)46-60/h5-62H,1-4H3;9-54H,1-8H3
InChIKeyUPZHVGVGYVIMNH-UHFFFAOYSA-N
MW2607.32 g/mol
LogP56.61
Rot. Bonds16

About 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (PubChem CID 161161539) has the molecular formula C198H140N4O2 and a molecular weight of 2607.32 g/mol. Its IUPAC name is 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
PubChem CID161161539
Molecular FormulaC198H140N4O2
Molecular Weight2607.32 g/mol
Exact Mass2605.10
IUPAC Name6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
SMILESCC(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc5c(c4)C(C)(C)c4cc6c7ccccc7c7ccccc7c6cc4-5)cc3c3ccccc23)cc1.CC1(C)c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc4c5ccccc5c(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc6c(c5)-c5cc7c8ccccc8c8ccccc8c7cc5C6(C)C)cc4c4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C108H70N2O2.C90H70N2/c1-107(2)97-53-51-67(55-93(97)95-57-87-75-27-9-5-23-71(75)73-25-7-11-29-77(73)89(87)59-99(95)107)109(65-47-43-63(44-48-65)69-37-21-39-85-83-35-17-19-41-103(83)111-105(69)85)101-61-91-80-32-14-16-34-82(80)102(62-92(91)79-31-13-15-33-81(79)101)110(66-49-45-64(46-50-66)70-38-22-40-86-84-36-18-20-42-104(84)112-106(70)86)68-52-54-98-94(56-68)96-58-88-76-28-10-6-24-72(76)74-26-8-12-30-78(74)90(88)60-100(96)108(98,3)4;1-53(2)55-33-37-57(38-34-55)91(59-41-43-71-81-47-75-65-25-13-9-21-61(65)63-23-11-15-27-67(63)77(75)49-85(81)89(5,6)83(71)45-59)87-51-79-70-30-18-20-32-74(70)88(52-80(79)69-29-17-19-31-73(69)87)92(58-39-35-56(36-40-58)54(3)4)60-42-44-72-82-48-76-66-26-14-10-22-62(66)64-24-12-16-28-68(64)78(76)50-86(82)90(7,8)84(72)46-60/h5-62H,1-4H3;9-54H,1-8H3
InChIKeyUPZHVGVGYVIMNH-UHFFFAOYSA-N
XLogP56.61
TPSA39.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms204
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002607.32
LogP ≤ 556.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine with MolForge

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Related Compounds

1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 122663770
1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(22,22-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158927265
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)triphenylen-2-amine
CID 118214526
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthren-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 160715324
20-N-[4-[4-[dibenzofuran-4-yl-[20-(N-dibenzofuran-4-ylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]phenyl]phenyl]-4-N,20-N-bis(9,9-dimethylfluoren-2-yl)-4-N-phenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 146526881
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]triphenylen-2-amine
CID 118405775
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)phenanthren-9-amine
CID 88534204
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(4-triphenylen-2-ylphenyl)aniline;N-(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-[4-(4-triphenylen-2-ylphenyl)phenyl]fluoren-2-amine
CID 159965334
N-(4-dibenzofuran-2-ylnaphthalen-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 67964606
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]naphthalen-1-yl]-N-phenyldibenzofuran-4-amine
CID 71126683
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenylfluoren-2-amine
CID 67964252
N-(4-dibenzofuran-4-ylphenyl)-N-(4-fluoranthen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 142340691

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (CID 161161539) is 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is CC(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc5c(c4)C(C)(C)c4cc6c7ccccc7c7ccccc7c6cc4-5)cc3c3ccccc23)cc1.CC1(C)c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc4c5ccccc5c(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc6c(c5)-c5cc7c8ccccc8c8ccccc8c7cc5C6(C)C)cc4c4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
The InChIKey is UPZHVGVGYVIMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H70N2O2.C90H70N2/c1-107(2)97-53-51-67(55-93(97)95-57-87-75-27-9-5-23-71(75)73-25-7-11-29-77(73)89(87)59-99(95)107)109(65-47-43-63(44-48-65)69-37-21-39-85-83-35-17-19-41-103(83)111-105(69)85)101-61-91-80-32-14-16-34-82(80)102(62-92(91)79-31-13-15-33-81(79)101)110(66-49-45-64(46-50-66)70-38-22-40-86-84-36-18-20-42-104(84)112-106(70)86)68-52-54-98-94(56-68)96-58-88-76-28-10-6-24-72(76)74-26-8-12-30-78(74)90(88)60-100(96)108(98,3)4;1-53(2)55-33-37-57(38-34-55)91(59-41-43-71-81-47-75-65-25-13-9-21-61(65)63-23-11-15-27-67(63)77(75)49-85(81)89(5,6)83(71)45-59)87-51-79-70-30-18-20-32-74(70)88(52-80(79)69-29-17-19-31-73(69)87)92(58-39-35-56(36-40-58)54(3)4)60-42-44-72-82-48-76-66-26-14-10-22-62(66)64-24-12-16-28-68(64)78(76)50-86(82)90(7,8)84(72)46-60/h5-62H,1-4H3;9-54H,1-8H3.
What are the key properties of 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine has a molecular weight of 2607.32 g/mol, XLogP of 56.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,12-N-bis(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)chrysene-6,12-diamine;6-N,12-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 161161539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).