N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline

C50H37N — CID 146413642

IUPACN-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
SMILESC1=CC(C2(c3ccccc3)c3ccccc3C3(c4ccccc4)c4ccccc4-c4cccc2c43)=C(N(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C50H37N/c1-5-20-36(21-6-1)49(45-33-17-18-35-47(45)51(38-24-9-3-10-25-38)39-26-11-4-12-27-39)43-31-15-16-32-44(43)50(37-22-7-2-8-23-37)42-30-14-13-28-40(42)41-29-19-34-46(49)48(41)50/h1-17,19-34H,18,35H2
InChIKeyZFEQJCZIGQAVAD-UHFFFAOYSA-N
MW651.85 g/mol
LogP12.14
Rot. Bonds6

About N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline

N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline (PubChem CID 146413642) has the molecular formula C50H37N and a molecular weight of 651.85 g/mol. Its IUPAC name is N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
PubChem CID146413642
Molecular FormulaC50H37N
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC NameN-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
SMILESC1=CC(C2(c3ccccc3)c3ccccc3C3(c4ccccc4)c4ccccc4-c4cccc2c43)=C(N(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C50H37N/c1-5-20-36(21-6-1)49(45-33-17-18-35-47(45)51(38-24-9-3-10-25-38)39-26-11-4-12-27-39)43-31-15-16-32-44(43)50(37-22-7-2-8-23-37)42-30-14-13-28-40(42)41-29-19-34-46(49)48(41)50/h1-17,19-34H,18,35H2
InChIKeyZFEQJCZIGQAVAD-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline with MolForge

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Related Compounds

4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N-[4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)phenyl]-N-phenylaniline
CID 134944054
N,4-diphenyl-N-[4-[4-(9-phenyl-1,2-dihydrofluoren-9-yl)phenyl]phenyl]aniline
CID 70822820
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 126548607
N-phenyl-N-[4-[4-(N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylanilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 143240280
N,N-diphenyl-6-(9-phenyl-3,4-dihydrofluoren-9-yl)-9-[4-(N-(4-phenylphenyl)anilino)phenyl]carbazol-3-amine
CID 167214690
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-diphenyl-5,6-dihydrofluoren-2-yl)-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine
CID 70907150
9-cyclohexa-1,3-dien-1-yl-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylcarbazol-2-amine
CID 146413776
4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline
CID 142481023
N-naphthalen-2-yl-N-phenylspiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 145291040
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
N-[(6S)-2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)-6-methylcyclohexa-1,3-dien-1-yl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 145303098

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The IUPAC name of N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline (CID 146413642) is N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The canonical SMILES for N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline is C1=CC(C2(c3ccccc3)c3ccccc3C3(c4ccccc4)c4ccccc4-c4cccc2c43)=C(N(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The InChIKey is ZFEQJCZIGQAVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N/c1-5-20-36(21-6-1)49(45-33-17-18-35-47(45)51(38-24-9-3-10-25-38)39-26-11-4-12-27-39)43-31-15-16-32-44(43)50(37-22-7-2-8-23-37)42-30-14-13-28-40(42)41-29-19-34-46(49)48(41)50/h1-17,19-34H,18,35H2.
What are the key properties of N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline has a molecular weight of 651.85 g/mol, XLogP of 12.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 146413642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).