N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine

C55H40N2 — CID 167281766

IUPACN-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine
SMILESC[C@]12C=CC=CC1=CC(N(C1=C3C(=CCC1)c1cccc4cc5ccccc5c3c14)c1ccc3c(c1)c1ccccc1n3-c1ccccc1-c1ccccc1)=CC2
InChIInChI=1S/C55H40N2/c1-55-31-12-11-19-39(55)34-41(30-32-55)56(51-27-14-24-46-45-23-13-18-38-33-37-17-5-6-21-43(37)54(52(38)45)53(46)51)40-28-29-50-47(35-40)44-22-8-10-26-49(44)57(50)48-25-9-7-20-42(48)36-15-3-2-4-16-36/h2-13,15-26,28-31,33-35H,14,27,32H2,1H3/t55-/m1/s1
InChIKeyQFQRMQAWMFWKKC-KZRJWCEASA-N
MW728.94 g/mol
LogP14.51
Rot. Bonds5

About N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine

N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine (PubChem CID 167281766) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine.

Molecular Properties

Compound NameN-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine
PubChem CID167281766
Molecular FormulaC55H40N2
Molecular Weight728.94 g/mol
Exact Mass728.32
IUPAC NameN-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine
SMILESC[C@]12C=CC=CC1=CC(N(C1=C3C(=CCC1)c1cccc4cc5ccccc5c3c14)c1ccc3c(c1)c1ccccc1n3-c1ccccc1-c1ccccc1)=CC2
InChIInChI=1S/C55H40N2/c1-55-31-12-11-19-39(55)34-41(30-32-55)56(51-27-14-24-46-45-23-13-18-38-33-37-17-5-6-21-43(37)54(52(38)45)53(46)51)40-28-29-50-47(35-40)44-22-8-10-26-49(44)57(50)48-25-9-7-20-42(48)36-15-3-2-4-16-36/h2-13,15-26,28-31,33-35H,14,27,32H2,1H3/t55-/m1/s1
InChIKeyQFQRMQAWMFWKKC-KZRJWCEASA-N
XLogP14.51
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine with MolForge

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Related Compounds

N-naphthalen-1-yl-N-(5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-(2-phenylphenyl)carbazol-3-amine
CID 167281881
N-naphthalen-2-yl-N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-(2-phenylphenyl)carbazol-3-amine
CID 167357281
N-(5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 167282085
N-(5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N,9-diphenylcarbazol-3-amine
CID 167357224
N-naphthalen-1-yl-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-phenylcarbazol-3-amine
CID 167357291
N-naphthalen-2-yl-N-(5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-phenylcarbazol-3-amine
CID 167357254
N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N,9-diphenylcarbazol-3-amine
CID 167357299
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N,3-diphenylaniline
CID 167322503
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-4-phenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 168798366
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 162491110
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467769

Frequently Asked Questions

What is the IUPAC name of N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine?
The IUPAC name of N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine (CID 167281766) is N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine.
What is the SMILES notation for N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine?
The canonical SMILES for N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine is C[C@]12C=CC=CC1=CC(N(C1=C3C(=CCC1)c1cccc4cc5ccccc5c3c14)c1ccc3c(c1)c1ccccc1n3-c1ccccc1-c1ccccc1)=CC2.
What is the InChIKey of N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine?
The InChIKey is QFQRMQAWMFWKKC-KZRJWCEASA-N. The full InChI is InChI=1S/C55H40N2/c1-55-31-12-11-19-39(55)34-41(30-32-55)56(51-27-14-24-46-45-23-13-18-38-33-37-17-5-6-21-43(37)54(52(38)45)53(46)51)40-28-29-50-47(35-40)44-22-8-10-26-49(44)57(50)48-25-9-7-20-42(48)36-15-3-2-4-16-36/h2-13,15-26,28-31,33-35H,14,27,32H2,1H3/t55-/m1/s1.
What are the key properties of N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine?
N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine has a molecular weight of 728.94 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS)-4a-methyl-4H-naphthalen-2-yl]-N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,6,8,10,12,14,16,18-nonaenyl)-9-(2-phenylphenyl)carbazol-3-amine is sourced from PubChem (CID 167281766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).