N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C49H33N3 — CID 58037906

IUPACN-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4c4nc6ccccc6n54)cc3)cc2)cc1
InChIInChI=1S/C49H33N3/c1-3-11-34(12-4-1)36-19-26-40(27-20-36)51(41-28-21-37(22-29-41)35-13-5-2-6-14-35)42-30-23-38(24-31-42)39-25-32-47-45(33-39)43-15-7-8-16-44(43)49-50-46-17-9-10-18-48(46)52(47)49/h1-33H
InChIKeyJFNXLJDTGYAFCO-UHFFFAOYSA-N
MW663.82 g/mol
LogP13.26
Rot. Bonds6

About N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 58037906) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID58037906
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC NameN-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4c4nc6ccccc6n54)cc3)cc2)cc1
InChIInChI=1S/C49H33N3/c1-3-11-34(12-4-1)36-19-26-40(27-20-36)51(41-28-21-37(22-29-41)35-13-5-2-6-14-35)42-30-23-38(24-31-42)39-25-32-47-45(33-39)43-15-7-8-16-44(43)49-50-46-17-9-10-18-48(46)52(47)49/h1-33H
InChIKeyJFNXLJDTGYAFCO-UHFFFAOYSA-N
XLogP13.26
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline with MolForge

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Related Compounds

10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038256
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 71229682
10-(11-phenyltetracen-5-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037765
N,N-bis(4-phenylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-13-amine
CID 71229621
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
5-[9-(benzimidazolo[1,2-c]quinazolin-6-yl)carbazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;17-[9-(benzimidazolo[1,2-c]quinazolin-6-yl)carbazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene;9-(benzimidazolo[1,2-c]quinazolin-6-yl)-N,N-diphenylcarbazol-2-amine
CID 162169497
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
9-(benzimidazolo[1,2-c]quinazolin-6-yl)-N,N-bis(4-phenylphenyl)carbazol-2-amine;4-[9-(benzimidazolo[1,2-c]quinazolin-6-yl)carbazol-2-yl]-N,N-diphenylaniline;N-[4-[9-(benzimidazolo[1,2-c]quinazolin-6-yl)carbazol-2-yl]phenyl]-N,4-diphenylaniline
CID 160751175

Frequently Asked Questions

What is the IUPAC name of N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 58037906) is N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4c4nc6ccccc6n54)cc3)cc2)cc1.
What is the InChIKey of N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is JFNXLJDTGYAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-3-11-34(12-4-1)36-19-26-40(27-20-36)51(41-28-21-37(22-29-41)35-13-5-2-6-14-35)42-30-23-38(24-31-42)39-25-32-47-45(33-39)43-15-7-8-16-44(43)49-50-46-17-9-10-18-48(46)52(47)49/h1-33H.
What are the key properties of N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 663.82 g/mol, XLogP of 13.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 58037906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).