N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine

C48H32N2S — CID 170145895

IUPACN-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine
SMILESC1=CCC2C(=C1)C=Cc1c2ccc2c(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12
InChIInChI=1S/C48H32N2S/c1-2-12-32(13-3-1)50-45-18-8-6-15-39(45)43-29-33(23-28-46(43)50)49(34-22-25-42-41-16-7-9-20-47(41)51-48(42)30-34)44-19-10-17-36-38-24-21-31-11-4-5-14-35(31)37(38)26-27-40(36)44/h1-13,15-30,35H,14H2
InChIKeyGWXKXONOKFJNKK-UHFFFAOYSA-N
MW668.87 g/mol
LogP13.77
Rot. Bonds4

About N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine

N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine (PubChem CID 170145895) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine
PubChem CID170145895
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC NameN-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine
SMILESC1=CCC2C(=C1)C=Cc1c2ccc2c(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12
InChIInChI=1S/C48H32N2S/c1-2-12-32(13-3-1)50-45-18-8-6-15-39(45)43-29-33(23-28-46(43)50)49(34-22-25-42-41-16-7-9-20-47(41)51-48(42)30-34)44-19-10-17-36-38-24-21-31-11-4-5-14-35(31)37(38)26-27-40(36)44/h1-13,15-30,35H,14H2
InChIKeyGWXKXONOKFJNKK-UHFFFAOYSA-N
XLogP13.77
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-3-yl-9-phenyl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbazol-3-amine
CID 167285475
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N,N-di(dibenzothiophen-3-yl)-8-(9-phenylcarbazol-3-yl)dibenzofuran-1-amine
CID 138577647
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 170042216
N-dibenzothiophen-3-yl-6,8,9-triphenyl-N-(9-phenylcarbazol-1-yl)carbazol-3-amine
CID 177286582
N-dibenzothiophen-3-yl-N-[2-(9-methylfluoren-9-yl)phenyl]-9-phenylcarbazol-3-amine
CID 129293035
N-naphthalen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 129085135
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N-dibenzofuran-3-yl-N-naphtho[2,1-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 170042143
N-(2-dibenzothiophen-3-ylphenyl)-N-naphthalen-1-yl-9-phenylcarbazol-3-amine
CID 167324605
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 159257159

Frequently Asked Questions

What is the IUPAC name of N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine?
The IUPAC name of N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine (CID 170145895) is N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine.
What is the SMILES notation for N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine?
The canonical SMILES for N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine is C1=CCC2C(=C1)C=Cc1c2ccc2c(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12.
What is the InChIKey of N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine?
The InChIKey is GWXKXONOKFJNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-2-12-32(13-3-1)50-45-18-8-6-15-39(45)43-29-33(23-28-46(43)50)49(34-22-25-42-41-16-7-9-20-47(41)51-48(42)30-34)44-19-10-17-36-38-24-21-31-11-4-5-14-35(31)37(38)26-27-40(36)44/h1-13,15-30,35H,14H2.
What are the key properties of N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine?
N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine has a molecular weight of 668.87 g/mol, XLogP of 13.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10,10a-dihydrochrysen-1-yl)-N-dibenzothiophen-3-yl-9-phenylcarbazol-3-amine is sourced from PubChem (CID 170145895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).