4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine

C72H54N4 — CID 89211308

IUPAC4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
SMILESCC1(C)c2ccccc2-n2c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc5c(c4)c4cc(-c6ccccc6)cc6c4n5-c4ccccc4C6(C)C)cc3c3cc(-c4ccccc4)cc1c32
InChIInChI=1S/C72H54N4/c1-71(2)61-29-17-19-31-67(61)75-65-39-37-55(45-57(65)59-41-49(43-63(71)69(59)75)47-21-9-5-10-22-47)74(54-35-33-53(34-36-54)73(51-25-13-7-14-26-51)52-27-15-8-16-28-52)56-38-40-66-58(46-56)60-42-50(48-23-11-6-12-24-48)44-64-70(60)76(66)68-32-20-18-30-62(68)72(64,3)4/h5-46H,1-4H3
InChIKeyYLRGHGILMGGDTR-UHFFFAOYSA-N
MW975.25 g/mol
LogP19.43
Rot. Bonds8

About 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine

4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine (PubChem CID 89211308) has the molecular formula C72H54N4 and a molecular weight of 975.25 g/mol. Its IUPAC name is 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
PubChem CID89211308
Molecular FormulaC72H54N4
Molecular Weight975.25 g/mol
Exact Mass974.43
IUPAC Name4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
SMILESCC1(C)c2ccccc2-n2c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc5c(c4)c4cc(-c6ccccc6)cc6c4n5-c4ccccc4C6(C)C)cc3c3cc(-c4ccccc4)cc1c32
InChIInChI=1S/C72H54N4/c1-71(2)61-29-17-19-31-67(61)75-65-39-37-55(45-57(65)59-41-49(43-63(71)69(59)75)47-21-9-5-10-22-47)74(54-35-33-53(34-36-54)73(51-25-13-7-14-26-51)52-27-15-8-16-28-52)56-38-40-66-58(46-56)60-42-50(48-23-11-6-12-24-48)44-64-70(60)76(66)68-32-20-18-30-62(68)72(64,3)4/h5-46H,1-4H3
InChIKeyYLRGHGILMGGDTR-UHFFFAOYSA-N
XLogP19.43
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.25
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine with MolForge

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Related Compounds

13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine
CID 70893229
13,13-dimethyl-N,N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 67325570
5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 88873421
4-N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 71036435
N,N-diphenyl-4-(8,8,14,14-tetramethyl-17-phenyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)aniline
CID 70886158
N-cyclohexa-1,5-dien-1-yl-4-[13,13-dimethyl-10-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-N-phenylaniline
CID 70886323
N-[4-(13,13-dimethyl-17-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-10-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121445353
N-[4-(13,13-dimethyl-16-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-10-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121445359
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-(4-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70893054
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70892951
N,N-diphenyl-4-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)aniline
CID 70893138
N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 70893086

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine (CID 89211308) is 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine is CC1(C)c2ccccc2-n2c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc5c(c4)c4cc(-c6ccccc6)cc6c4n5-c4ccccc4C6(C)C)cc3c3cc(-c4ccccc4)cc1c32.
What is the InChIKey of 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine?
The InChIKey is YLRGHGILMGGDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N4/c1-71(2)61-29-17-19-31-67(61)75-65-39-37-55(45-57(65)59-41-49(43-63(71)69(59)75)47-21-9-5-10-22-47)74(54-35-33-53(34-36-54)73(51-25-13-7-14-26-51)52-27-15-8-16-28-52)56-38-40-66-58(46-56)60-42-50(48-23-11-6-12-24-48)44-64-70(60)76(66)68-32-20-18-30-62(68)72(64,3)4/h5-46H,1-4H3.
What are the key properties of 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine?
4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine has a molecular weight of 975.25 g/mol, XLogP of 19.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 89211308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).