N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine

C47H33FN2 — CID 163528573

IUPACN-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(F)cc3)c3ccc(-n4c5ccccc5c5c6ccccc6c6ccccc6c54)cc3)ccc21
InChIInChI=1S/C47H33FN2/c1-47(2)42-17-9-7-13-37(42)41-29-34(27-28-43(41)47)49(31-21-19-30(48)20-22-31)32-23-25-33(26-24-32)50-44-18-10-8-16-40(44)45-38-14-5-3-11-35(38)36-12-4-6-15-39(36)46(45)50/h3-29H,1-2H3
InChIKeyDQYMBADOHVXYSD-UHFFFAOYSA-N
MW644.79 g/mol
LogP13.01
Rot. Bonds4

About N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine

N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine (PubChem CID 163528573) has the molecular formula C47H33FN2 and a molecular weight of 644.79 g/mol. Its IUPAC name is N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine.

Molecular Properties

Compound NameN-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine
PubChem CID163528573
Molecular FormulaC47H33FN2
Molecular Weight644.79 g/mol
Exact Mass644.26
IUPAC NameN-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(F)cc3)c3ccc(-n4c5ccccc5c5c6ccccc6c6ccccc6c54)cc3)ccc21
InChIInChI=1S/C47H33FN2/c1-47(2)42-17-9-7-13-37(42)41-29-34(27-28-43(41)47)49(31-21-19-30(48)20-22-31)32-23-25-33(26-24-32)50-44-18-10-8-16-40(44)45-38-14-5-3-11-35(38)36-12-4-6-15-39(36)46(45)50/h3-29H,1-2H3
InChIKeyDQYMBADOHVXYSD-UHFFFAOYSA-N
XLogP13.01
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine with MolForge

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Related Compounds

9,9-dimethyl-N-phenyl-N-[4-(9-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]fluoren-2-amine;N,N-diphenyl-3-(9-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)aniline;N,N-diphenyl-4-(9-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)aniline
CID 157411298
N-(9,9-dimethylfluoren-3-yl)-N,9-diphenylcarbazol-1-amine
CID 155004339
15-(4-carbazol-9-ylphenyl)-11,11-dimethyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,25,27-tridecaene
CID 163787935
N,N-bis(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-3-amine
CID 90261832
N-[4-[4-[(9,9-dimethylfluoren-3-yl)-(9-phenylcarbazol-2-yl)amino]phenyl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 134164505
N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 140913703
1-N-(9,9-dimethylfluoren-3-yl)-1-N,4-N-bis(4-methylphenyl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 71249275
2-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenyl-9-(4-phenylphenyl)carbazole-2,4-diamine
CID 139496524
N,N-bis(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-2-amine;N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 159513219
N-(9,9-dimethylfluoren-2-yl)-6-fluoro-9-phenyl-N-(9-phenylcarbazol-1-yl)carbazol-1-amine
CID 138549073
N-(9,9-dimethylfluoren-3-yl)-11-phenyl-N-(4-phenylphenyl)benzo[a]carbazol-8-amine
CID 166847480
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

Frequently Asked Questions

What is the IUPAC name of N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine?
The IUPAC name of N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine (CID 163528573) is N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine.
What is the SMILES notation for N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine?
The canonical SMILES for N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc(F)cc3)c3ccc(-n4c5ccccc5c5c6ccccc6c6ccccc6c54)cc3)ccc21.
What is the InChIKey of N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine?
The InChIKey is DQYMBADOHVXYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33FN2/c1-47(2)42-17-9-7-13-37(42)41-29-34(27-28-43(41)47)49(31-21-19-30(48)20-22-31)32-23-25-33(26-24-32)50-44-18-10-8-16-40(44)45-38-14-5-3-11-35(38)36-12-4-6-15-39(36)46(45)50/h3-29H,1-2H3.
What are the key properties of N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine?
N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine has a molecular weight of 644.79 g/mol, XLogP of 13.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-N-(4-fluorophenyl)-9,9-dimethylfluoren-3-amine is sourced from PubChem (CID 163528573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).