N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine

C42H33NS — CID 156577618

IUPACN-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESCCCCc1ccc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)c3ccccc3c2c1
InChIInChI=1S/C42H33NS/c1-2-3-11-29-18-19-32-27-40(36-15-8-7-14-35(36)38(32)26-29)43(33-22-20-31(21-23-33)30-12-5-4-6-13-30)34-24-25-42-39(28-34)37-16-9-10-17-41(37)44-42/h4-10,12-28H,2-3,11H2,1H3
InChIKeyDBZPDGHYDMEOFL-UHFFFAOYSA-N
MW583.80 g/mol
LogP12.84
Rot. Bonds7

About N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine

N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 156577618) has the molecular formula C42H33NS and a molecular weight of 583.80 g/mol. Its IUPAC name is N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID156577618
Molecular FormulaC42H33NS
Molecular Weight583.80 g/mol
Exact Mass583.23
IUPAC NameN-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESCCCCc1ccc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)c3ccccc3c2c1
InChIInChI=1S/C42H33NS/c1-2-3-11-29-18-19-32-27-40(36-15-8-7-14-35(36)38(32)26-29)43(33-22-20-31(21-23-33)30-12-5-4-6-13-30)34-24-25-42-39(28-34)37-16-9-10-17-41(37)44-42/h4-10,12-28H,2-3,11H2,1H3
InChIKeyDBZPDGHYDMEOFL-UHFFFAOYSA-N
XLogP12.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 512.84
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

7-butyl-N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 166832068
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine
CID 169062364
N-phenyl-N-(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170778912
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 165046461
N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzofuran-3-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 160677532
N-dibenzothiophen-4-yl-N-[4-[4-[di(dibenzothiophen-4-yl)amino]phenyl]phenyl]dibenzothiophen-4-amine;N-[4-[4-[dibenzothiophen-2-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine;N-[4-[4-[dibenzothiophen-4-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-4-amine;N-[4-[4-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine;1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,4-N-di(dibenzothiophen-2-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158061684
N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
CID 129118387
6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 88559543
N-phenanthren-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 88898950
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164747989

Frequently Asked Questions

What is the IUPAC name of N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 156577618) is N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine is CCCCc1ccc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)c3ccccc3c2c1.
What is the InChIKey of N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is DBZPDGHYDMEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NS/c1-2-3-11-29-18-19-32-27-40(36-15-8-7-14-35(36)38(32)26-29)43(33-22-20-31(21-23-33)30-12-5-4-6-13-30)34-24-25-42-39(28-34)37-16-9-10-17-41(37)44-42/h4-10,12-28H,2-3,11H2,1H3.
What are the key properties of N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine?
N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 583.80 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 156577618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).