N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine

C45H31NS — CID 170140047

IUPACN-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccc5c6ccccc6ccc5c34)ccc21
InChIInChI=1S/C45H31NS/c1-45(2)39-15-7-5-13-34(39)38-26-30(21-25-40(38)45)46(31-20-24-36-35-14-6-8-17-42(35)47-43(36)27-31)41-16-9-11-29-19-22-33-32-12-4-3-10-28(32)18-23-37(33)44(29)41/h3-27H,1-2H3
InChIKeyDSLMSTMWQGNLDD-UHFFFAOYSA-N
MW617.82 g/mol
LogP13.29
Rot. Bonds3

About N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine

N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine (PubChem CID 170140047) has the molecular formula C45H31NS and a molecular weight of 617.82 g/mol. Its IUPAC name is N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
PubChem CID170140047
Molecular FormulaC45H31NS
Molecular Weight617.82 g/mol
Exact Mass617.22
IUPAC NameN-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccc5c6ccccc6ccc5c34)ccc21
InChIInChI=1S/C45H31NS/c1-45(2)39-15-7-5-13-34(39)38-26-30(21-25-40(38)45)46(31-20-24-36-35-14-6-8-17-42(35)47-43(36)27-31)41-16-9-11-29-19-22-33-32-12-4-3-10-28(32)18-23-37(33)44(29)41/h3-27H,1-2H3
InChIKeyDSLMSTMWQGNLDD-UHFFFAOYSA-N
XLogP13.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)-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)dibenzothiophen-3-amine
CID 177100291
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-4-amine
CID 170044692
N-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 170137930
N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170140279
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 176583109
N-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043016
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
CID 170675872

Frequently Asked Questions

What is the IUPAC name of N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
The IUPAC name of N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine (CID 170140047) is N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccc5c6ccccc6ccc5c34)ccc21.
What is the InChIKey of N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
The InChIKey is DSLMSTMWQGNLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NS/c1-45(2)39-15-7-5-13-34(39)38-26-30(21-25-40(38)45)46(31-20-24-36-35-14-6-8-17-42(35)47-43(36)27-31)41-16-9-11-29-19-22-33-32-12-4-3-10-28(32)18-23-37(33)44(29)41/h3-27H,1-2H3.
What are the key properties of N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine has a molecular weight of 617.82 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 170140047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).