3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline

C49H33N — CID 118049427

IUPAC3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(C45c6ccccc6-c6cccc(c64)-c4ccccc45)c3)cc2)cc1
InChIInChI=1S/C49H33N/c1-3-13-34(14-4-1)36-25-29-39(30-26-36)50(40-31-27-37(28-32-40)35-15-5-2-6-16-35)41-18-11-17-38(33-41)49-46-23-9-7-19-42(46)44-21-12-22-45(48(44)49)43-20-8-10-24-47(43)49/h1-33H
InChIKeyYUSNTFLLZMPHLJ-UHFFFAOYSA-N
MW635.81 g/mol
LogP12.83
Rot. Bonds6

About 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline

3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline (PubChem CID 118049427) has the molecular formula C49H33N and a molecular weight of 635.81 g/mol. Its IUPAC name is 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline
PubChem CID118049427
Molecular FormulaC49H33N
Molecular Weight635.81 g/mol
Exact Mass635.26
IUPAC Name3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(C45c6ccccc6-c6cccc(c64)-c4ccccc45)c3)cc2)cc1
InChIInChI=1S/C49H33N/c1-3-13-34(14-4-1)36-25-29-39(30-26-36)50(40-31-27-37(28-32-40)35-15-5-2-6-16-35)41-18-11-17-38(33-41)49-46-23-9-7-19-42(46)44-21-12-22-45(48(44)49)43-20-8-10-24-47(43)49/h1-33H
InChIKeyYUSNTFLLZMPHLJ-UHFFFAOYSA-N
XLogP12.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline with MolForge

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Related Compounds

N-phenyl-3-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)aniline
CID 59601209
4-N-[9-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-9-phenylspiro[anthracene-10,9'-fluorene]-3'-yl]-1-N,4-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 138667092
3,5-diphenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;3-(9-phenylfluoren-9-yl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;N-[3-(9-phenylfluoren-9-yl)phenyl]-3-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159530937
N,4-diphenyl-N-[4-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]phenyl]aniline
CID 130380030
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
1-N,3-N-diphenyl-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 130266146
9-(2-bromophenyl)-N,N-bis(4-phenylphenyl)-9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-2-amine
CID 122537274
1-N,3-N-diphenyl-1-N,3-N-bis[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
CID 138519596
4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine
CID 155096728
N,9,9-triphenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-3'-amine
CID 146540179
1-N-(9,9-diphenylfluoren-3-yl)-3-N-[3-(9-phenylfluoren-9-yl)phenyl]-3-N-(2-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155096776
3-N-(9,9-diphenylfluoren-3-yl)-1-N,1-N-diphenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine;3-N-(9,9-diphenylfluoren-1-yl)-3-N-[3-(9-phenylfluoren-9-yl)phenyl]-1-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 161236726

Frequently Asked Questions

What is the IUPAC name of 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline (CID 118049427) is 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(C45c6ccccc6-c6cccc(c64)-c4ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is YUSNTFLLZMPHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N/c1-3-13-34(14-4-1)36-25-29-39(30-26-36)50(40-31-27-37(28-32-40)35-15-5-2-6-16-35)41-18-11-17-38(33-41)49-46-23-9-7-19-42(46)44-21-12-22-45(48(44)49)43-20-8-10-24-47(43)49/h1-33H.
What are the key properties of 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline?
3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 635.81 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 118049427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).