N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine

C45H31NS — CID 167184480

IUPACN-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4sc5ccccc5c4c3)c3cccc4c3ccc3ccc5ccccc5c34)cccc21
InChIInChI=1S/C45H31NS/c1-45(2)37-16-7-5-14-35(37)44-38(45)17-10-19-40(44)46(30-24-26-42-36(27-30)33-13-6-8-20-41(33)47-42)39-18-9-15-34-32(39)25-23-29-22-21-28-11-3-4-12-31(28)43(29)34/h3-27H,1-2H3
InChIKeyGPDBRKJQEJKCGW-UHFFFAOYSA-N
MW617.82 g/mol
LogP13.29
Rot. Bonds3

About N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine

N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine (PubChem CID 167184480) has the molecular formula C45H31NS and a molecular weight of 617.82 g/mol. Its IUPAC name is N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
PubChem CID167184480
Molecular FormulaC45H31NS
Molecular Weight617.82 g/mol
Exact Mass617.22
IUPAC NameN-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4sc5ccccc5c4c3)c3cccc4c3ccc3ccc5ccccc5c34)cccc21
InChIInChI=1S/C45H31NS/c1-45(2)37-16-7-5-14-35(37)44-38(45)17-10-19-40(44)46(30-24-26-42-36(27-30)33-13-6-8-20-41(33)47-42)39-18-9-15-34-32(39)25-23-29-22-21-28-11-3-4-12-31(28)43(29)34/h3-27H,1-2H3
InChIKeyGPDBRKJQEJKCGW-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-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177113961
N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170140279
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
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
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

Frequently Asked Questions

What is the IUPAC name of N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine?
The IUPAC name of N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine (CID 167184480) is N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine.
What is the SMILES notation for N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine?
The canonical SMILES for N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine is CC1(C)c2ccccc2-c2c(N(c3ccc4sc5ccccc5c4c3)c3cccc4c3ccc3ccc5ccccc5c34)cccc21.
What is the InChIKey of N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine?
The InChIKey is GPDBRKJQEJKCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NS/c1-45(2)37-16-7-5-14-35(37)44-38(45)17-10-19-40(44)46(30-24-26-42-36(27-30)33-13-6-8-20-41(33)47-42)39-18-9-15-34-32(39)25-23-29-22-21-28-11-3-4-12-31(28)43(29)34/h3-27H,1-2H3.
What are the key properties of N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine?
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-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-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 167184480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).