11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one

C40H29NO — CID 164850110

IUPAC11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one
SMILESO=C1c2ccccc2Cc2cc3c(cc21)Cc1cccc(N(c2ccccc2)c2ccc(-c4ccccc4)cc2)c1C3
InChIInChI=1S/C40H29NO/c42-40-36-16-8-7-12-29(36)23-33-24-32-25-37-30(22-31(32)26-38(33)40)13-9-17-39(37)41(34-14-5-2-6-15-34)35-20-18-28(19-21-35)27-10-3-1-4-11-27/h1-21,24,26H,22-23,25H2
InChIKeyQIGNVLMFEQYSJD-UHFFFAOYSA-N
MW539.68 g/mol
LogP9.45
Rot. Bonds4

About 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one

11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one (PubChem CID 164850110) has the molecular formula C40H29NO and a molecular weight of 539.68 g/mol. Its IUPAC name is 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one.

Molecular Properties

Compound Name11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one
PubChem CID164850110
Molecular FormulaC40H29NO
Molecular Weight539.68 g/mol
Exact Mass539.22
IUPAC Name11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one
SMILESO=C1c2ccccc2Cc2cc3c(cc21)Cc1cccc(N(c2ccccc2)c2ccc(-c4ccccc4)cc2)c1C3
InChIInChI=1S/C40H29NO/c42-40-36-16-8-7-12-29(36)23-33-24-32-25-37-30(22-31(32)26-38(33)40)13-9-17-39(37)41(34-14-5-2-6-15-34)35-20-18-28(19-21-35)27-10-3-1-4-11-27/h1-21,24,26H,22-23,25H2
InChIKeyQIGNVLMFEQYSJD-UHFFFAOYSA-N
XLogP9.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-phenyl-9H-fluoren-1-amine
CID 159210073
N-phenyl-N-[2-(4-phenylphenyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 142377963
3-(9H-fluoren-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 146386867
4-(N-(4-phenylphenyl)anilino)fluoren-9-one
CID 146540177
4-(9H-fluoren-3-yl)-N,N-diphenylaniline
CID 157436916
N,N-diphenyl-4-(6-phenyl-9H-fluoren-3-yl)aniline
CID 158121495
N,N-diphenyl-4-(6-phenyl-9H-fluoren-3-yl)aniline;N,N-diphenyl-4-[6-(2-phenylphenyl)-9H-fluoren-3-yl]aniline;N,N-diphenyl-4-[6-(3-phenylphenyl)-9H-fluoren-3-yl]aniline;4-(9H-fluoren-3-yl)-N,N-diphenylaniline
CID 161002585
N-[4-(9H-fluoren-1-yl)phenyl]-4-[4-(N-[4-(9H-fluoren-1-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 157272103
N-(9H-fluoren-2-yl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-9H-fluoren-2-amine;N-[4-[4-[4-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)-9H-fluorene-2,7-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]benzene-1,4-diamine
CID 158984824
N-[4-(12-heptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaenyl)phenyl]-N,4-diphenylaniline
CID 142377962
2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)-9H-fluorene-2,7-diamine
CID 58661028
N-(3-phenylphenyl)-N-(4-phenylphenyl)-2-[2-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]aniline
CID 139322197

Frequently Asked Questions

What is the IUPAC name of 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one?
The IUPAC name of 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one (CID 164850110) is 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one.
What is the SMILES notation for 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one?
The canonical SMILES for 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one is O=C1c2ccccc2Cc2cc3c(cc21)Cc1cccc(N(c2ccccc2)c2ccc(-c4ccccc4)cc2)c1C3.
What is the InChIKey of 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one?
The InChIKey is QIGNVLMFEQYSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO/c42-40-36-16-8-7-12-29(36)23-33-24-32-25-37-30(22-31(32)26-38(33)40)13-9-17-39(37)41(34-14-5-2-6-15-34)35-20-18-28(19-21-35)27-10-3-1-4-11-27/h1-21,24,26H,22-23,25H2.
What are the key properties of 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one?
11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one has a molecular weight of 539.68 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(N-(4-phenylphenyl)anilino)-12,14-dihydro-7H-pentacen-5-one is sourced from PubChem (CID 164850110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).