3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline

C63H42N2 — CID 118349428

IUPAC3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4c5c6ccccc6c6ccccc6c5n(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)c4c3)c2)cc1
InChIInChI=1S/C63H42N2/c1-5-21-45(22-6-1)63(46-23-7-2-8-24-46)58-35-18-17-32-53(58)57-42-50(37-39-59(57)63)65-60-41-44(36-38-56(60)61-54-33-15-13-30-51(54)52-31-14-16-34-55(52)62(61)65)43-20-19-29-49(40-43)64(47-25-9-3-10-26-47)48-27-11-4-12-28-48/h1-42H
InChIKeyVZNMJJJMQKLZKN-UHFFFAOYSA-N
MW827.04 g/mol
LogP16.59
Rot. Bonds7

About 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline

3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline (PubChem CID 118349428) has the molecular formula C63H42N2 and a molecular weight of 827.04 g/mol. Its IUPAC name is 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline
PubChem CID118349428
Molecular FormulaC63H42N2
Molecular Weight827.04 g/mol
Exact Mass826.33
IUPAC Name3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4c5c6ccccc6c6ccccc6c5n(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)c4c3)c2)cc1
InChIInChI=1S/C63H42N2/c1-5-21-45(22-6-1)63(46-23-7-2-8-24-46)58-35-18-17-32-53(58)57-42-50(37-39-59(57)63)65-60-41-44(36-38-56(60)61-54-33-15-13-30-51(54)52-31-14-16-34-55(52)62(61)65)43-20-19-29-49(40-43)64(47-25-9-3-10-26-47)48-27-11-4-12-28-48/h1-42H
InChIKeyVZNMJJJMQKLZKN-UHFFFAOYSA-N
XLogP16.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

N,9,9-triphenyl-N-[4-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]phenyl]fluoren-3-amine
CID 118505705
N-[4-[2-[9-(9,9-diphenylfluoren-3-yl)carbazol-2-yl]phenyl]phenyl]-N,3,4-triphenylaniline
CID 118337165
N,9,9-triphenyl-N-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 118505876
N,9,9-triphenyl-N-[4-[4-(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)phenyl]phenyl]fluoren-2-amine
CID 90175630
4-[3-[9-(9,9-diphenylfluoren-2-yl)carbazol-2-yl]phenyl]-N,N-diphenylaniline
CID 118505684
2-[4-[9-(9,9-diphenylfluoren-3-yl)carbazol-2-yl]phenyl]-N-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118265716
N-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-2-yl]phenyl]-N,4-diphenylaniline
CID 118682510
9,9-diphenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-3-amine
CID 168781573
N-[3-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 129085062
9,9-diphenyl-N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 118505688
3-[12-(9,9-diphenylfluoren-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-N,N-bis(4-methylphenyl)aniline;3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline;3-[11-(9,9-diphenylfluoren-3-yl)benzo[a]carbazol-9-yl]-N,N-diphenylaniline;N-[3-[5-(9,9-diphenylfluoren-2-yl)benzo[b]carbazol-3-yl]phenyl]-N-phenylnaphthalen-1-amine;3-[7-(9,9-diphenylfluoren-2-yl)benzo[c]carbazol-5-yl]-N-(4-methoxyphenyl)-N-(4-methylphenyl)aniline;3-[7-(9,9-diphenylfluoren-2-yl)benzo[g]carbazol-9-yl]-N,N-diphenylaniline
CID 159179765
N-(4-carbazol-9-ylphenyl)-N-phenyl-3-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 169292999

Frequently Asked Questions

What is the IUPAC name of 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline?
The IUPAC name of 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline (CID 118349428) is 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline.
What is the SMILES notation for 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline?
The canonical SMILES for 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2cccc(-c3ccc4c5c6ccccc6c6ccccc6c5n(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)c4c3)c2)cc1.
What is the InChIKey of 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline?
The InChIKey is VZNMJJJMQKLZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2/c1-5-21-45(22-6-1)63(46-23-7-2-8-24-46)58-35-18-17-32-53(58)57-42-50(37-39-59(57)63)65-60-41-44(36-38-56(60)61-54-33-15-13-30-51(54)52-31-14-16-34-55(52)62(61)65)43-20-19-29-49(40-43)64(47-25-9-3-10-26-47)48-27-11-4-12-28-48/h1-42H.
What are the key properties of 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline?
3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline has a molecular weight of 827.04 g/mol, XLogP of 16.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[21-(9,9-diphenylfluoren-3-yl)-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-18-yl]-N,N-diphenylaniline is sourced from PubChem (CID 118349428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).