N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine

C50H31NS — CID 177100618

IUPACN-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc3cc(N(c4ccc5c(ccc6ccc7ccc8ccccc8c7c65)c4)c4ccc5c(c4)sc4ccccc45)ccc3c2)cc1
InChIInChI=1S/C50H31NS/c1-2-8-32(9-3-1)36-19-20-38-29-40(23-22-37(38)28-36)51(42-25-27-46-45-12-6-7-13-47(45)52-48(46)31-42)41-24-26-44-39(30-41)21-18-35-17-16-34-15-14-33-10-4-5-11-43(33)49(34)50(35)44/h1-31H
InChIKeyWMRFNYQBSVGTQE-UHFFFAOYSA-N
MW677.87 g/mol
LogP14.96
Rot. Bonds4

About N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine

N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine (PubChem CID 177100618) has the molecular formula C50H31NS and a molecular weight of 677.87 g/mol. Its IUPAC name is N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
PubChem CID177100618
Molecular FormulaC50H31NS
Molecular Weight677.87 g/mol
Exact Mass677.22
IUPAC NameN-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc3cc(N(c4ccc5c(ccc6ccc7ccc8ccccc8c7c65)c4)c4ccc5c(c4)sc4ccccc45)ccc3c2)cc1
InChIInChI=1S/C50H31NS/c1-2-8-32(9-3-1)36-19-20-38-29-40(23-22-37(38)28-36)51(42-25-27-46-45-12-6-7-13-47(45)52-48(46)31-42)41-24-26-44-39(30-41)21-18-35-17-16-34-15-14-33-10-4-5-11-43(33)49(34)50(35)44/h1-31H
InChIKeyWMRFNYQBSVGTQE-UHFFFAOYSA-N
XLogP14.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine with MolForge

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Related Compounds

N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-naphthalen-1-yl-N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256598
N-phenyl-N-(4-phenylphenyl)-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721887
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484

Frequently Asked Questions

What is the IUPAC name of N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine (CID 177100618) is N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine is c1ccc(-c2ccc3cc(N(c4ccc5c(ccc6ccc7ccc8ccccc8c7c65)c4)c4ccc5c(c4)sc4ccccc45)ccc3c2)cc1.
What is the InChIKey of N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
The InChIKey is WMRFNYQBSVGTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NS/c1-2-8-32(9-3-1)36-19-20-38-29-40(23-22-37(38)28-36)51(42-25-27-46-45-12-6-7-13-47(45)52-48(46)31-42)41-24-26-44-39(30-41)21-18-35-17-16-34-15-14-33-10-4-5-11-43(33)49(34)50(35)44/h1-31H.
What are the key properties of N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine has a molecular weight of 677.87 g/mol, XLogP of 14.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 177100618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).