N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine

C51H31N3OS — CID 118533023

IUPACN-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine
SMILESc1cc2c3c(cccc3c1)-c1cc(-c3ccc(N(c4ccc(-n5c6ccccc6c6ccncc65)cc4)c4ccc5sc6ccccc6c5c4)cc3)ccc1O2
InChIInChI=1S/C51H31N3OS/c1-3-12-45-39(9-1)40-27-28-52-31-46(40)54(45)37-22-20-36(21-23-37)53(38-24-26-50-44(30-38)41-10-2-4-14-49(41)56-50)35-18-15-32(16-19-35)34-17-25-47-43(29-34)42-11-5-7-33-8-6-13-48(55-47)51(33)42/h1-31H
InChIKeyPGIYWHKFABNMHI-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.61
Rot. Bonds5

About N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine (PubChem CID 118533023) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine
PubChem CID118533023
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC NameN-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine
SMILESc1cc2c3c(cccc3c1)-c1cc(-c3ccc(N(c4ccc(-n5c6ccccc6c6ccncc65)cc4)c4ccc5sc6ccccc6c5c4)cc3)ccc1O2
InChIInChI=1S/C51H31N3OS/c1-3-12-45-39(9-1)40-27-28-52-31-46(40)54(45)37-22-20-36(21-23-37)53(38-24-26-50-44(30-38)41-10-2-4-14-49(41)56-50)35-18-15-32(16-19-35)34-17-25-47-43(29-34)42-11-5-7-33-8-6-13-48(55-47)51(33)42/h1-31H
InChIKeyPGIYWHKFABNMHI-UHFFFAOYSA-N
XLogP14.61
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine (CID 118533023) is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine is c1cc2c3c(cccc3c1)-c1cc(-c3ccc(N(c4ccc(-n5c6ccccc6c6ccncc65)cc4)c4ccc5sc6ccccc6c5c4)cc3)ccc1O2.
What is the InChIKey of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is PGIYWHKFABNMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-3-12-45-39(9-1)40-27-28-52-31-46(40)54(45)37-22-20-36(21-23-37)53(38-24-26-50-44(30-38)41-10-2-4-14-49(41)56-50)35-18-15-32(16-19-35)34-17-25-47-43(29-34)42-11-5-7-33-8-6-13-48(55-47)51(33)42/h1-31H.
What are the key properties of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine?
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine has a molecular weight of 733.90 g/mol, XLogP of 14.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-N-(4-pyrido[3,4-b]indol-9-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 118533023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).