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

C44H28N2 — CID 167357299

IUPACN-(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
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2-c2c4ccccc4cc4cccc-3c24)cc1
InChIInChI=1S/C44H28N2/c1-3-15-31(16-4-1)45(33-25-26-40-38(28-33)35-20-9-10-23-39(35)46(40)32-17-5-2-6-18-32)41-24-12-22-37-36-21-11-14-30-27-29-13-7-8-19-34(29)44(42(30)36)43(37)41/h1-28H
InChIKeyIOZYZFVGPXJRBN-UHFFFAOYSA-N
MW584.72 g/mol
LogP12.21
Rot. Bonds4

About 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

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 (PubChem CID 167357299) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID167357299
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC NameN-(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
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2-c2c4ccccc4cc4cccc-3c24)cc1
InChIInChI=1S/C44H28N2/c1-3-15-31(16-4-1)45(33-25-26-40-38(28-33)35-20-9-10-23-39(35)46(40)32-17-5-2-6-18-32)41-24-12-22-37-36-21-11-14-30-27-29-13-7-8-19-34(29)44(42(30)36)43(37)41/h1-28H
InChIKeyIOZYZFVGPXJRBN-UHFFFAOYSA-N
XLogP12.21
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-dibenzofuran-3-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 167357242
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-2-amine
CID 167357271
N-dibenzothiophen-3-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-2-amine
CID 167357245
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-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
4-N',6-N,6-N-triphenyl-4-N'-(9-phenylcarbazol-3-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-4',6-diamine
CID 168775231
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 170410427
9-naphthalen-2-yl-N-(6-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-phenylcarbazol-2-amine
CID 167357307
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2-c2c4ccccc4cc4cccc-3c24)cc1.
What is the InChIKey of 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?
The InChIKey is IOZYZFVGPXJRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-3-15-31(16-4-1)45(33-25-26-40-38(28-33)35-20-9-10-23-39(35)46(40)32-17-5-2-6-18-32)41-24-12-22-37-36-21-11-14-30-27-29-13-7-8-19-34(29)44(42(30)36)43(37)41/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 584.72 g/mol, XLogP of 12.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167357299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).