N-dibenzothiophen-4-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-2-amine

C50H30N2S — CID 167357163

IUPACN-dibenzothiophen-4-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-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)-c4cccc6cc7ccccc7c-5c46)c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-44-21-8-6-17-37(44)38-26-24-35(30-46(38)52)51(45-22-11-20-42-39-18-7-9-23-47(39)53-50(42)45)34-25-27-41-43(29-34)40-19-10-13-32-28-31-12-4-5-16-36(31)49(41)48(32)40/h1-30H
InChIKeyNEUIRHSDLRHCFI-UHFFFAOYSA-N
MW690.87 g/mol
LogP14.58
Rot. Bonds4

About N-dibenzothiophen-4-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-2-amine

N-dibenzothiophen-4-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-2-amine (PubChem CID 167357163) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is N-dibenzothiophen-4-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-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-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-2-amine
PubChem CID167357163
Molecular FormulaC50H30N2S
Molecular Weight690.87 g/mol
Exact Mass690.21
IUPAC NameN-dibenzothiophen-4-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-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)-c4cccc6cc7ccccc7c-5c46)c4cccc5c4sc4ccccc45)cc32)cc1
InChIInChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-44-21-8-6-17-37(44)38-26-24-35(30-46(38)52)51(45-22-11-20-42-39-18-7-9-23-47(39)53-50(42)45)34-25-27-41-43(29-34)40-19-10-13-32-28-31-12-4-5-16-36(31)49(41)48(32)40/h1-30H
InChIKeyNEUIRHSDLRHCFI-UHFFFAOYSA-N
XLogP14.58
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzothiophen-1-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-phenylcarbazol-2-amine
CID 167357300
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-dibenzothiophen-4-yl-9-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]carbazol-2-amine
CID 170298580
N-dibenzothiophen-4-yl-N-naphtho[2,1-b][1]benzothiol-6-yl-9-phenylcarbazol-2-amine
CID 170042399
N-(5-dibenzofuran-1-ylnaphthalen-1-yl)-N-dibenzothiophen-4-yl-9-phenylcarbazol-2-amine
CID 168814345
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-dibenzofuran-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-2-amine
CID 167357231
N-(2-dibenzothiophen-4-ylphenyl)-9-phenyl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbazol-2-amine
CID 168790820
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-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 167222224
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-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-2-amine?
The IUPAC name of N-dibenzothiophen-4-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-2-amine (CID 167357163) is N-dibenzothiophen-4-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-2-amine.
What is the SMILES notation for N-dibenzothiophen-4-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-2-amine?
The canonical SMILES for N-dibenzothiophen-4-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-2-amine is c1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)-c4cccc6cc7ccccc7c-5c46)c4cccc5c4sc4ccccc45)cc32)cc1.
What is the InChIKey of N-dibenzothiophen-4-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-2-amine?
The InChIKey is NEUIRHSDLRHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-44-21-8-6-17-37(44)38-26-24-35(30-46(38)52)51(45-22-11-20-42-39-18-7-9-23-47(39)53-50(42)45)34-25-27-41-43(29-34)40-19-10-13-32-28-31-12-4-5-16-36(31)49(41)48(32)40/h1-30H.
What are the key properties of N-dibenzothiophen-4-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-2-amine?
N-dibenzothiophen-4-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-2-amine has a molecular weight of 690.87 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-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-2-amine is sourced from PubChem (CID 167357163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).