6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol

C39H27NO — CID 118547556

IUPAC6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol
SMILESCC1(C)c2cccc3ccc4cc(N(c5ccccc5)c5ccc6ccc7c(O)ccc8ccc5c6c87)cc1c4c23
InChIInChI=1S/C39H27NO/c1-39(2)31-10-6-7-23-11-12-26-21-28(22-32(39)38(26)37(23)31)40(27-8-4-3-5-9-27)33-19-15-24-14-18-30-34(41)20-16-25-13-17-29(33)35(24)36(25)30/h3-22,41H,1-2H3
InChIKeyHWKIZWVOEUYANQ-UHFFFAOYSA-N
MW525.65 g/mol
LogP10.71
Rot. Bonds3

About 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol

6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol (PubChem CID 118547556) has the molecular formula C39H27NO and a molecular weight of 525.65 g/mol. Its IUPAC name is 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol.

Molecular Properties

Compound Name6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol
PubChem CID118547556
Molecular FormulaC39H27NO
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol
SMILESCC1(C)c2cccc3ccc4cc(N(c5ccccc5)c5ccc6ccc7c(O)ccc8ccc5c6c87)cc1c4c23
InChIInChI=1S/C39H27NO/c1-39(2)31-10-6-7-23-11-12-26-21-28(22-32(39)38(26)37(23)31)40(27-8-4-3-5-9-27)33-19-15-24-14-18-30-34(41)20-16-25-13-17-29(33)35(24)36(25)30/h3-22,41H,1-2H3
InChIKeyHWKIZWVOEUYANQ-UHFFFAOYSA-N
XLogP10.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol with MolForge

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Related Compounds

4-[[6-(4-cyano-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-yl]-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)amino]benzonitrile
CID 118547543
15,15-dimethyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine;15,15-dimethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 159717494
6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
CID 118547519
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol
CID 121373796
N-(9,9-dimethylfluoren-2-yl)-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-15,15-dimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 129118409
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine
CID 118547512
4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine
CID 59254085
2,2-dimethyl-N,N,9-triphenyl-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaen-17-amine
CID 169288268
N-(9,9-dimethylfluoren-2-yl)-N-[9-[2-[(9,9-dimethylfluoren-2-yl)-pyren-1-ylamino]-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]pyren-1-amine
CID 134432413
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467

Frequently Asked Questions

What is the IUPAC name of 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol?
The IUPAC name of 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol (CID 118547556) is 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol.
What is the SMILES notation for 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol?
The canonical SMILES for 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol is CC1(C)c2cccc3ccc4cc(N(c5ccccc5)c5ccc6ccc7c(O)ccc8ccc5c6c87)cc1c4c23.
What is the InChIKey of 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol?
The InChIKey is HWKIZWVOEUYANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NO/c1-39(2)31-10-6-7-23-11-12-26-21-28(22-32(39)38(26)37(23)31)40(27-8-4-3-5-9-27)33-19-15-24-14-18-30-34(41)20-16-25-13-17-29(33)35(24)36(25)30/h3-22,41H,1-2H3.
What are the key properties of 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol?
6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol has a molecular weight of 525.65 g/mol, XLogP of 10.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol is sourced from PubChem (CID 118547556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).