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

C50H30N2S — CID 167357300

IUPACN-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
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)-c4c6ccccc6cc6cccc-5c46)c4cccc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-43-20-8-6-17-38(43)39-27-25-35(30-45(39)52)51(44-21-11-23-47-50(44)41-18-7-9-22-46(41)53-47)34-24-26-37-40-19-10-13-32-28-31-12-4-5-16-36(31)49(48(32)40)42(37)29-34/h1-30H
InChIKeyPZCMTNGYCUUPTF-UHFFFAOYSA-N
MW690.87 g/mol
LogP14.58
Rot. Bonds4

About 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

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 (PubChem CID 167357300) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID167357300
Molecular FormulaC50H30N2S
Molecular Weight690.87 g/mol
Exact Mass690.21
IUPAC NameN-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
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)-c4c6ccccc6cc6cccc-5c46)c4cccc5sc6ccccc6c45)cc32)cc1
InChIInChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-43-20-8-6-17-38(43)39-27-25-35(30-45(39)52)51(44-21-11-23-47-50(44)41-18-7-9-22-46(41)53-47)34-24-26-37-40-19-10-13-32-28-31-12-4-5-16-36(31)49(48(32)40)42(37)29-34/h1-30H
InChIKeyPZCMTNGYCUUPTF-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-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 with MolForge

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Related Compounds

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-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-dibenzothiophen-1-yl-9-phenyl-N-(9-phenylcarbazol-4-yl)carbazol-2-amine
CID 170286393
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-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
CID 170139006
N-(4-dibenzothiophen-1-ylphenyl)-9-phenyl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbazol-2-amine
CID 168788998
N-dibenzothiophen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine
CID 164794408
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626
N-dibenzothiophen-1-yl-5-phenyl-N-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163581433
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-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 166847774
N-[4-(3-carbazol-9-ylnaphthalen-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 168809308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)-c4c6ccccc6cc6cccc-5c46)c4cccc5sc6ccccc6c45)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is PZCMTNGYCUUPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-14-33(15-3-1)52-43-20-8-6-17-38(43)39-27-25-35(30-45(39)52)51(44-21-11-23-47-50(44)41-18-7-9-22-46(41)53-47)34-24-26-37-40-19-10-13-32-28-31-12-4-5-16-36(31)49(48(32)40)42(37)29-34/h1-30H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 167357300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).