N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane

C52H42N2S — CID 145358126

IUPACN-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane
SMILESC1=CCCC(N(c2ccc3ccc4ccccc4c3c2)c2ccc3c4c(n(-c5ccccc5)c3c2)CCC(c2ccc3sc5ccccc5c3c2)=C4)=C1.CC
InChIInChI=1S/C50H36N2S.C2H6/c1-3-12-37(13-4-1)51(39-24-21-34-20-19-33-11-7-8-16-41(33)44(34)31-39)40-25-26-42-45-29-35(22-27-47(45)52(48(42)32-40)38-14-5-2-6-15-38)36-23-28-50-46(30-36)43-17-9-10-18-49(43)53-50;1-2/h1-3,5-12,14-21,23-26,28-32H,4,13,22,27H2;1-2H3
InChIKeyGJSKBVWNZNGBCX-UHFFFAOYSA-N
MW726.99 g/mol
LogP15.19
Rot. Bonds5

About N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane

N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane (PubChem CID 145358126) has the molecular formula C52H42N2S and a molecular weight of 726.99 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane
PubChem CID145358126
Molecular FormulaC52H42N2S
Molecular Weight726.99 g/mol
Exact Mass726.31
IUPAC NameN-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane
SMILESC1=CCCC(N(c2ccc3ccc4ccccc4c3c2)c2ccc3c4c(n(-c5ccccc5)c3c2)CCC(c2ccc3sc5ccccc5c3c2)=C4)=C1.CC
InChIInChI=1S/C50H36N2S.C2H6/c1-3-12-37(13-4-1)51(39-24-21-34-20-19-33-11-7-8-16-41(33)44(34)31-39)40-25-26-42-45-29-35(22-27-47(45)52(48(42)32-40)38-14-5-2-6-15-38)36-23-28-50-46(30-36)43-17-9-10-18-49(43)53-50;1-2/h1-3,5-12,14-21,23-26,28-32H,4,13,22,27H2;1-2H3
InChIKeyGJSKBVWNZNGBCX-UHFFFAOYSA-N
XLogP15.19
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-phenanthren-3-yl-9-phenylcarbazol-2-amine
CID 137493834
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
N-dibenzothiophen-2-yl-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-9-amine
CID 166847901
N-cyclohexa-1,3-dien-1-yl-N,9-diphenyl-5-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazol-3-amine
CID 144831039
5-[7-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588754
3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline
CID 144990293
N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 168781468
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
9-phenyl-2-(9-phenylcarbazol-3-yl)-7-(9-phenyl-1,2-dihydrocarbazol-3-yl)carbazole
CID 163966480
4-(5,11-diphenyl-9,10-dihydroindolo[3,2-b]carbazol-8-yl)-N,N-diphenylaniline
CID 163457269

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane (CID 145358126) is N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane is C1=CCCC(N(c2ccc3ccc4ccccc4c3c2)c2ccc3c4c(n(-c5ccccc5)c3c2)CCC(c2ccc3sc5ccccc5c3c2)=C4)=C1.CC.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane?
The InChIKey is GJSKBVWNZNGBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2S.C2H6/c1-3-12-37(13-4-1)51(39-24-21-34-20-19-33-11-7-8-16-41(33)44(34)31-39)40-25-26-42-45-29-35(22-27-47(45)52(48(42)32-40)38-14-5-2-6-15-38)36-23-28-50-46(30-36)43-17-9-10-18-49(43)53-50;1-2/h1-3,5-12,14-21,23-26,28-32H,4,13,22,27H2;1-2H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane?
N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane has a molecular weight of 726.99 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-6-dibenzothiophen-2-yl-N-phenanthren-3-yl-9-phenyl-7,8-dihydrocarbazol-2-amine;ethane is sourced from PubChem (CID 145358126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).