7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine

C44H33NS — CID 129118404

IUPAC7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
SMILESCC(C)(C)c1ccc2c(c1)sc1cc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)ccc12
InChIInChI=1S/C44H33NS/c1-44(2,3)30-20-22-38-39-23-21-31(27-43(39)46-42(38)26-30)45(40-24-28-12-4-6-14-32(28)34-16-8-10-18-36(34)40)41-25-29-13-5-7-15-33(29)35-17-9-11-19-37(35)41/h4-27H,1-3H3
InChIKeyVMSYSNFLIPWXHS-UHFFFAOYSA-N
MW607.82 g/mol
LogP13.43
Rot. Bonds3

About 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine

7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine (PubChem CID 129118404) has the molecular formula C44H33NS and a molecular weight of 607.82 g/mol. Its IUPAC name is 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
PubChem CID129118404
Molecular FormulaC44H33NS
Molecular Weight607.82 g/mol
Exact Mass607.23
IUPAC Name7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
SMILESCC(C)(C)c1ccc2c(c1)sc1cc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)ccc12
InChIInChI=1S/C44H33NS/c1-44(2,3)30-20-22-38-39-23-21-31(27-43(39)46-42(38)26-30)45(40-24-28-12-4-6-14-32(28)34-16-8-10-18-36(34)40)41-25-29-13-5-7-15-33(29)35-17-9-11-19-37(35)41/h4-27H,1-3H3
InChIKeyVMSYSNFLIPWXHS-UHFFFAOYSA-N
XLogP13.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 513.43
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,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
CID 129118387
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163769563
N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164747989
N,N-di(phenanthren-9-yl)dibenzothiophen-1-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-4-amine
CID 158475347
N-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-N-phenanthren-9-yldibenzothiophen-3-amine
CID 140728878
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163990903
N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100626
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine?
The IUPAC name of 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine (CID 129118404) is 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine.
What is the SMILES notation for 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine?
The canonical SMILES for 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine is CC(C)(C)c1ccc2c(c1)sc1cc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)ccc12.
What is the InChIKey of 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine?
The InChIKey is VMSYSNFLIPWXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33NS/c1-44(2,3)30-20-22-38-39-23-21-31(27-43(39)46-42(38)26-30)45(40-24-28-12-4-6-14-32(28)34-16-8-10-18-36(34)40)41-25-29-13-5-7-15-33(29)35-17-9-11-19-37(35)41/h4-27H,1-3H3.
What are the key properties of 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine?
7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine has a molecular weight of 607.82 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 129118404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).