N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine

C66H45NO — CID 121431599

IUPACN,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
SMILESCC1(C)c2c(ccc3cc(N(c4ccc5c6c(ccc5c4)-c4c(c5ccccc5c5ccccc45)C6(C)C)c4cccc5c4oc4ccccc45)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C66H45NO/c1-65(2)60-42-34-30-40(36-38(42)28-32-54(60)58-49-21-9-5-16-44(49)46-18-7-11-23-51(46)62(58)65)67(56-26-15-25-53-48-20-13-14-27-57(48)68-64(53)56)41-31-35-43-39(37-41)29-33-55-59-50-22-10-6-17-45(50)47-19-8-12-24-52(47)63(59)66(3,4)61(43)55/h5-37H,1-4H3
InChIKeyINHOHYDBKCOQJX-UHFFFAOYSA-N
MW868.09 g/mol
LogP18.59
Rot. Bonds3

About N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine

N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine (PubChem CID 121431599) has the molecular formula C66H45NO and a molecular weight of 868.09 g/mol. Its IUPAC name is N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
PubChem CID121431599
Molecular FormulaC66H45NO
Molecular Weight868.09 g/mol
Exact Mass867.35
IUPAC NameN,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
SMILESCC1(C)c2c(ccc3cc(N(c4ccc5c6c(ccc5c4)-c4c(c5ccccc5c5ccccc45)C6(C)C)c4cccc5c4oc4ccccc45)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C66H45NO/c1-65(2)60-42-34-30-40(36-38(42)28-32-54(60)58-49-21-9-5-16-44(49)46-18-7-11-23-51(46)62(58)65)67(56-26-15-25-53-48-20-13-14-27-57(48)68-64(53)56)41-31-35-43-39(37-41)29-33-55-59-50-22-10-6-17-45(50)47-19-8-12-24-52(47)63(59)66(3,4)61(43)55/h5-37H,1-4H3
InChIKeyINHOHYDBKCOQJX-UHFFFAOYSA-N
XLogP18.59
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.09
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine with MolForge

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Related Compounds

5-N,20-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,20-N-bis(4-phenylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431249
N-[4-[5-[4-(N-dibenzofuran-4-ylanilino)phenyl]-25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 121431245
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)dibenzofuran-4-amine
CID 121431509
N-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)-N-phenyldibenzofuran-2-amine
CID 121431585
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)dibenzofuran-4-amine
CID 121431567
5-N,20-N-di(dibenzofuran-4-yl)-5-N,20-N-bis(2-methylphenyl)-25,25-bis(trimethylsilyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 140725444
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 90140396
4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
CID 90142430
9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine
CID 90142431
N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431582
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine
CID 123226555
5-N,20-N-bis(2,4-diphenylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431217

Frequently Asked Questions

What is the IUPAC name of N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine?
The IUPAC name of N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine (CID 121431599) is N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine.
What is the SMILES notation for N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine?
The canonical SMILES for N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine is CC1(C)c2c(ccc3cc(N(c4ccc5c6c(ccc5c4)-c4c(c5ccccc5c5ccccc45)C6(C)C)c4cccc5c4oc4ccccc45)ccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine?
The InChIKey is INHOHYDBKCOQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45NO/c1-65(2)60-42-34-30-40(36-38(42)28-32-54(60)58-49-21-9-5-16-44(49)46-18-7-11-23-51(46)62(58)65)67(56-26-15-25-53-48-20-13-14-27-57(48)68-64(53)56)41-31-35-43-39(37-41)29-33-55-59-50-22-10-6-17-45(50)47-19-8-12-24-52(47)63(59)66(3,4)61(43)55/h5-37H,1-4H3.
What are the key properties of N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine?
N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine has a molecular weight of 868.09 g/mol, XLogP of 18.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine is sourced from PubChem (CID 121431599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).