N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine

C55H49N3S — CID 130250133

IUPACN-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine
SMILESCC1C=CC2=C(C1)N(c1ccc(-n3c4c(c5ccc(N(C6=CC=CCC6)c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cc53)C=CCC4)cc1)C1=C(CC(C)C1)S2
InChIInChI=1S/C55H49N3S/c1-37-17-32-54-52(33-37)58(53-34-38(2)35-55(53)59-54)46-28-26-45(27-29-46)57-50-16-10-9-15-48(50)49-31-30-47(36-51(49)57)56(43-13-7-4-8-14-43)44-24-22-42(23-25-44)41-20-18-40(19-21-41)39-11-5-3-6-12-39/h3-7,9,11-13,15,17-32,36-38H,8,10,14,16,33-35H2,1-2H3
InChIKeyIFJPURVNKMREJZ-UHFFFAOYSA-N
MW784.09 g/mol
LogP15.30
Rot. Bonds7

About N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine

N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine (PubChem CID 130250133) has the molecular formula C55H49N3S and a molecular weight of 784.09 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine
PubChem CID130250133
Molecular FormulaC55H49N3S
Molecular Weight784.09 g/mol
Exact Mass783.36
IUPAC NameN-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine
SMILESCC1C=CC2=C(C1)N(c1ccc(-n3c4c(c5ccc(N(C6=CC=CCC6)c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cc53)C=CCC4)cc1)C1=C(CC(C)C1)S2
InChIInChI=1S/C55H49N3S/c1-37-17-32-54-52(33-37)58(53-34-38(2)35-55(53)59-54)46-28-26-45(27-29-46)57-50-16-10-9-15-48(50)49-31-30-47(36-51(49)57)56(43-13-7-4-8-14-43)44-24-22-42(23-25-44)41-20-18-40(19-21-41)39-11-5-3-6-12-39/h3-7,9,11-13,15,17-32,36-38H,8,10,14,16,33-35H2,1-2H3
InChIKeyIFJPURVNKMREJZ-UHFFFAOYSA-N
XLogP15.30
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.09
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine with MolForge

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-N,9-diphenyl-5-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazol-3-amine
CID 144831039
20-N-cyclohexa-1,3-dien-1-yl-10-N-cyclohexa-2,4-dien-1-yl-10-N,20-N-diphenyl-6,24-bis(9-phenyl-7,8-dihydrocarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene-10,20-diamine
CID 163545071
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025
3-phenyl-4-(9-phenyl-7,8-dihydrocarbazol-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 134320780
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
2-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-2-yl]-9H-carbazole
CID 144578976
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
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
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 166571246
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
7-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 153329342

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine (CID 130250133) is N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine is CC1C=CC2=C(C1)N(c1ccc(-n3c4c(c5ccc(N(C6=CC=CCC6)c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cc53)C=CCC4)cc1)C1=C(CC(C)C1)S2.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine?
The InChIKey is IFJPURVNKMREJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N3S/c1-37-17-32-54-52(33-37)58(53-34-38(2)35-55(53)59-54)46-28-26-45(27-29-46)57-50-16-10-9-15-48(50)49-31-30-47(36-51(49)57)56(43-13-7-4-8-14-43)44-24-22-42(23-25-44)41-20-18-40(19-21-41)39-11-5-3-6-12-39/h3-7,9,11-13,15,17-32,36-38H,8,10,14,16,33-35H2,1-2H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine?
N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine has a molecular weight of 784.09 g/mol, XLogP of 15.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-9-[4-(2,7-dimethyl-2,3,7,8-tetrahydro-1H-cyclopenta[b][1,4]benzothiazin-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]-7,8-dihydrocarbazol-2-amine is sourced from PubChem (CID 130250133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).