2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine

C104H72N2 — CID 122663765

IUPAC2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)C(C)(C)c6cc8c9ccccc9c9ccccc9c8cc6-7)ccc5c(-c5ccccc5)c4c3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C104H72N2/c1-103(2)97-59-75(49-53-85(97)93-61-89-81-37-21-17-33-77(81)79-35-19-23-39-83(79)91(89)63-99(93)103)105(71-45-41-67(42-46-71)65-25-9-5-10-26-65)73-51-55-87-95(57-73)101(69-29-13-7-14-30-69)88-56-52-74(58-96(88)102(87)70-31-15-8-16-32-70)106(72-47-43-68(44-48-72)66-27-11-6-12-28-66)76-50-54-86-94-62-90-82-38-22-18-34-78(82)80-36-20-24-40-84(80)92(90)64-100(94)104(3,4)98(86)60-76/h5-64H,1-4H3
InChIKeyUFKXPNRQUBVIMZ-UHFFFAOYSA-N
MW1349.73 g/mol
LogP29.13
Rot. Bonds10

About 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine

2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine (PubChem CID 122663765) has the molecular formula C104H72N2 and a molecular weight of 1349.73 g/mol. Its IUPAC name is 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine.

Molecular Properties

Compound Name2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine
PubChem CID122663765
Molecular FormulaC104H72N2
Molecular Weight1349.73 g/mol
Exact Mass1348.57
IUPAC Name2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)C(C)(C)c6cc8c9ccccc9c9ccccc9c8cc6-7)ccc5c(-c5ccccc5)c4c3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C104H72N2/c1-103(2)97-59-75(49-53-85(97)93-61-89-81-37-21-17-33-77(81)79-35-19-23-39-83(79)91(89)63-99(93)103)105(71-45-41-67(42-46-71)65-25-9-5-10-26-65)73-51-55-87-95(57-73)101(69-29-13-7-14-30-69)88-56-52-74(58-96(88)102(87)70-31-15-8-16-32-70)106(72-47-43-68(44-48-72)66-27-11-6-12-28-66)76-50-54-86-94-62-90-82-38-22-18-34-78(82)80-36-20-24-40-84(80)92(90)64-100(94)104(3,4)98(86)60-76/h5-64H,1-4H3
InChIKeyUFKXPNRQUBVIMZ-UHFFFAOYSA-N
XLogP29.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.73
LogP ≤ 529.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine with MolForge

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Related Compounds

10,10-dimethyl-18-N-naphthalen-2-yl-7-N,7-N,18-N-triphenyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,18-diamine
CID 89061080
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
N-[4-(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)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 122493690
9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine;9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine;9,10-dinaphthalen-2-yl-2-N,6-N-diphenyl-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine
CID 159307663
N-(9-methyl-9-phenylfluoren-2-yl)-9,10-diphenyl-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 169062785
N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 122493599
12,12,20,20-tetramethyl-N-naphthalen-2-yl-N,2,16-triphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),21,23,25-tridecaen-9-amine
CID 89024604
9,9-dimethyl-7-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428445
7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 153018330
N-(9,9-dimethylfluoren-2-yl)-7-phenanthren-9-yl-N-(4-phenylphenyl)triphenylen-2-amine
CID 134464892
14-N,21-N-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555488
8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633681

Frequently Asked Questions

What is the IUPAC name of 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine?
The IUPAC name of 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine (CID 122663765) is 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine.
What is the SMILES notation for 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine?
The canonical SMILES for 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine is CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc7c(c6)C(C)(C)c6cc8c9ccccc9c9ccccc9c8cc6-7)ccc5c(-c5ccccc5)c4c3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine?
The InChIKey is UFKXPNRQUBVIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H72N2/c1-103(2)97-59-75(49-53-85(97)93-61-89-81-37-21-17-33-77(81)79-35-19-23-39-83(79)91(89)63-99(93)103)105(71-45-41-67(42-46-71)65-25-9-5-10-26-65)73-51-55-87-95(57-73)101(69-29-13-7-14-30-69)88-56-52-74(58-96(88)102(87)70-31-15-8-16-32-70)106(72-47-43-68(44-48-72)66-27-11-6-12-28-66)76-50-54-86-94-62-90-82-38-22-18-34-78(82)80-36-20-24-40-84(80)92(90)64-100(94)104(3,4)98(86)60-76/h5-64H,1-4H3.
What are the key properties of 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine?
2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine has a molecular weight of 1349.73 g/mol, XLogP of 29.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine is sourced from PubChem (CID 122663765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).