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

C50H30N2S — CID 167357245

IUPACN-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
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5c4-c4c6ccccc6cc6cccc-5c46)cc32)cc1
InChIInChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-43-21-8-6-17-37(43)38-26-24-34(29-45(38)52)51(35-25-27-40-39-18-7-9-23-46(39)53-47(40)30-35)44-22-11-20-42-41-19-10-13-32-28-31-12-4-5-16-36(31)50(48(32)41)49(42)44/h1-30H
InChIKeyXTGCKRSTGQMNIK-UHFFFAOYSA-N
MW690.87 g/mol
LogP14.58
Rot. Bonds4

About 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

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 (PubChem CID 167357245) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID167357245
Molecular FormulaC50H30N2S
Molecular Weight690.87 g/mol
Exact Mass690.21
IUPAC NameN-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
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5c4-c4c6ccccc6cc6cccc-5c46)cc32)cc1
InChIInChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-43-21-8-6-17-37(43)38-26-24-34(29-45(38)52)51(35-25-27-40-39-18-7-9-23-46(39)53-47(40)30-35)44-22-11-20-42-41-19-10-13-32-28-31-12-4-5-16-36(31)50(48(32)41)49(42)44/h1-30H
InChIKeyXTGCKRSTGQMNIK-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'}

Analyze 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 with MolForge

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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-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-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
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
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
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-dibenzothiophen-3-yl-9-phenyl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbazol-3-amine
CID 167285475
N-naphthalen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 129085135
N-dibenzofuran-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)-9-phenylcarbazol-2-amine
CID 167357236
N-naphthalen-1-yl-N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]dibenzothiophen-3-amine
CID 129085119
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5c4-c4c6ccccc6cc6cccc-5c46)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is XTGCKRSTGQMNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-43-21-8-6-17-37(43)38-26-24-34(29-45(38)52)51(35-25-27-40-39-18-7-9-23-46(39)53-47(40)30-35)44-22-11-20-42-41-19-10-13-32-28-31-12-4-5-16-36(31)50(48(32)41)49(42)44/h1-30H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 167357245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).