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

C69H50N2 — CID 118547519

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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
SMILESCc1cc(N(c2ccc3ccccc3c2)c2ccccc2-c2ccccc2)c2ccc3c(C)cc(N(c4cc5c6c(ccc7cccc(c76)C5(C)C)c4)c4ccccc4-c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C69H50N2/c1-43-38-63(70(51-33-32-45-18-11-12-23-49(45)40-51)61-28-15-13-25-55(61)46-19-7-5-8-20-46)57-36-34-54-44(2)39-64(58-37-35-53(43)67(57)68(54)58)71(62-29-16-14-26-56(62)47-21-9-6-10-22-47)52-41-50-31-30-48-24-17-27-59-65(48)66(50)60(42-52)69(59,3)4/h5-42H,1-4H3
InChIKeyMFAFEMCTEFAUHG-UHFFFAOYSA-N
MW907.17 g/mol
LogP19.57
Rot. Bonds8

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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine

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 (PubChem CID 118547519) has the molecular formula C69H50N2 and a molecular weight of 907.17 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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine.

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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
PubChem CID118547519
Molecular FormulaC69H50N2
Molecular Weight907.17 g/mol
Exact Mass906.40
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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
SMILESCc1cc(N(c2ccc3ccccc3c2)c2ccccc2-c2ccccc2)c2ccc3c(C)cc(N(c4cc5c6c(ccc7cccc(c76)C5(C)C)c4)c4ccccc4-c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C69H50N2/c1-43-38-63(70(51-33-32-45-18-11-12-23-49(45)40-51)61-28-15-13-25-55(61)46-19-7-5-8-20-46)57-36-34-54-44(2)39-64(58-37-35-53(43)67(57)68(54)58)71(62-29-16-14-26-56(62)47-21-9-6-10-22-47)52-41-50-31-30-48-24-17-27-59-65(48)66(50)60(42-52)69(59,3)4/h5-42H,1-4H3
InChIKeyMFAFEMCTEFAUHG-UHFFFAOYSA-N
XLogP19.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.17
LogP ≤ 519.57
H-Bond Donors ≤ 50
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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine with MolForge

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Related Compounds

N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-2-amine
CID 170135293
7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine
CID 167232028
10,10,12,12-tetramethyl-N-naphthalen-2-yl-5-phenyl-N-(2-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 171402161
9,9-dimethyl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 166566031
9,9-dimethyl-N-naphthalen-2-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 170303411
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167410938
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
9,9-dimethyl-N,7-dinaphthalen-2-yl-N-(2-phenylphenyl)fluoren-2-amine
CID 121321537
N-(9,9-dimethylfluoren-2-yl)-N-(4-methylphenyl)phenanthren-9-amine;9,9-dimethyl-N-(4-methylphenyl)-N-naphthalen-2-ylfluoren-2-amine;9,9-dimethyl-N-(4-methylphenyl)-N-(2-phenylphenyl)fluoren-2-amine;4-methyl-N,N-bis(4-phenylphenyl)aniline
CID 158535588
9,9-dimethyl-N-naphthalen-1-yl-N-[5-[4-(N-naphthalen-2-ylanilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221626
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

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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine?
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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine (CID 118547519) 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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine.
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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine?
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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine is Cc1cc(N(c2ccc3ccccc3c2)c2ccccc2-c2ccccc2)c2ccc3c(C)cc(N(c4cc5c6c(ccc7cccc(c76)C5(C)C)c4)c4ccccc4-c4ccccc4)c4ccc1c2c34.
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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is MFAFEMCTEFAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N2/c1-43-38-63(70(51-33-32-45-18-11-12-23-49(45)40-51)61-28-15-13-25-55(61)46-19-7-5-8-20-46)57-36-34-54-44(2)39-64(58-37-35-53(43)67(57)68(54)58)71(62-29-16-14-26-56(62)47-21-9-6-10-22-47)52-41-50-31-30-48-24-17-27-59-65(48)66(50)60(42-52)69(59,3)4/h5-42H,1-4H3.
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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine?
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 has a molecular weight of 907.17 g/mol, XLogP of 19.57, 8 rotatable bonds, 0 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)-3,8-dimethyl-1-N-naphthalen-2-yl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 118547519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).