N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine

C45H31NS — CID 170139933

IUPACN-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C45H31NS/c1-45(2)39-14-7-5-13-38(39)44-40(45)15-9-16-41(44)46(31-21-25-37-36-12-6-8-17-42(36)47-43(37)27-31)30-20-24-33-29(26-30)19-23-34-32-11-4-3-10-28(32)18-22-35(33)34/h3-27H,1-2H3
InChIKeyASSLERDBRULOII-UHFFFAOYSA-N
MW617.82 g/mol
LogP13.29
Rot. Bonds3

About N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine

N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine (PubChem CID 170139933) has the molecular formula C45H31NS and a molecular weight of 617.82 g/mol. Its IUPAC name is N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
PubChem CID170139933
Molecular FormulaC45H31NS
Molecular Weight617.82 g/mol
Exact Mass617.22
IUPAC NameN-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C45H31NS/c1-45(2)39-14-7-5-13-38(39)44-40(45)15-9-16-41(44)46(31-21-25-37-36-12-6-8-17-42(36)47-43(37)27-31)30-20-24-33-29(26-30)19-23-34-32-11-4-3-10-28(32)18-22-35(33)34/h3-27H,1-2H3
InChIKeyASSLERDBRULOII-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-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170140279
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
CID 167184480
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
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-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 177274801
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876
N-(9,9-dimethylfluoren-4-yl)-N-phenanthren-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 135271123

Frequently Asked Questions

What is the IUPAC name of N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
The IUPAC name of N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine (CID 170139933) is N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2c(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3ccc4c(c3)sc3ccccc34)cccc21.
What is the InChIKey of N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
The InChIKey is ASSLERDBRULOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NS/c1-45(2)39-14-7-5-13-38(39)44-40(45)15-9-16-41(44)46(31-21-25-37-36-12-6-8-17-42(36)47-43(37)27-31)30-20-24-33-29(26-30)19-23-34-32-11-4-3-10-28(32)18-22-35(33)34/h3-27H,1-2H3.
What are the key properties of N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-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-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 170139933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).