4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline

C38H26N2 — CID 126720171

IUPAC4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4c5ccccc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C38H26N2/c1-3-13-27(14-4-1)39(28-15-5-2-6-16-28)29-23-25-30(26-24-29)40-36-22-12-11-21-35(36)37-33-19-9-7-17-31(33)32-18-8-10-20-34(32)38(37)40/h1-26H
InChIKeyDWBQKARXTXONEK-UHFFFAOYSA-N
MW510.64 g/mol
LogP10.56
Rot. Bonds4

About 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline

4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline (PubChem CID 126720171) has the molecular formula C38H26N2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline
PubChem CID126720171
Molecular FormulaC38H26N2
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4c5ccccc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C38H26N2/c1-3-13-27(14-4-1)39(28-15-5-2-6-16-28)29-23-25-30(26-24-29)40-36-22-12-11-21-35(36)37-33-19-9-7-17-31(33)32-18-8-10-20-34(32)38(37)40/h1-26H
InChIKeyDWBQKARXTXONEK-UHFFFAOYSA-N
XLogP10.56
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

N,N-diphenyl-4-[25-[4-(N-phenylanilino)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaen-9-yl]aniline
CID 118667460
N-[4-[4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467419
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
N,4-diphenyl-N-[4-[5-(4-phenylphenyl)indolo[3,2-c]carbazol-12-yl]phenyl]aniline
CID 145273269
N,N,12-triphenyl-5-[4-(N-phenylanilino)phenyl]indolo[2,3-g]carbazol-3-amine
CID 118122844
1-N,1-N,3-N,3-N-tetraphenyl-5-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)benzene-1,3-diamine
CID 88873374
N-phenyl-N-[4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]triphenylen-2-amine
CID 142474030
N,N-diphenyl-4-[18-phenyl-9-[4-[3-(9,18,22-triphenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaen-5-yl)phenyl]phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]aniline
CID 163422851
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
3-carbazol-9-yl-N,N-diphenyl-5-(12-phenylindolo[3,2-c]carbazol-5-yl)aniline
CID 170133412
N-[4-(18,21-diphenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139505661

Frequently Asked Questions

What is the IUPAC name of 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline (CID 126720171) is 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4c5ccccc5c5ccccc5c43)cc2)cc1.
What is the InChIKey of 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline?
The InChIKey is DWBQKARXTXONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2/c1-3-13-27(14-4-1)39(28-15-5-2-6-16-28)29-23-25-30(26-24-29)40-36-22-12-11-21-35(36)37-33-19-9-7-17-31(33)32-18-8-10-20-34(32)38(37)40/h1-26H.
What are the key properties of 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline?
4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline has a molecular weight of 510.64 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline is sourced from PubChem (CID 126720171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).