3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine

C78H61N7OS — CID 144961421

IUPAC3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine
SMILESC=C(/C=C\C)N(C)c1ccc2c(c1)Sc1ccccc1N2.c1ccc(N(c2ccccc2)c2ccc3[nH]c4ccc(N(c5ccccc5)c5ccccc5)cc4c3c2)cc1.c1ccc2c(c1)Nc1ccc(-n3c4ccccc4c4ccccc43)cc1O2
InChIInChI=1S/C36H27N3.C24H16N2O.C18H18N2S/c1-5-13-27(14-6-1)38(28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)37-35)39(29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-4-10-21-17(7-1)18-8-2-5-11-22(18)26(21)16-13-14-20-24(15-16)27-23-12-6-3-9-19(23)25-20;1-4-7-13(2)20(3)14-10-11-16-18(12-14)21-17-9-6-5-8-15(17)19-16/h1-26,37H;1-15,25H;4-12,19H,2H2,1,3H3/b;;7-4-
InChIKeySVRUYAKSCNUUBV-UOILBDOLSA-N
MW1144.46 g/mol
LogP22.31
Rot. Bonds10

About 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine

3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine (PubChem CID 144961421) has the molecular formula C78H61N7OS and a molecular weight of 1144.46 g/mol. Its IUPAC name is 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine.

Molecular Properties

Compound Name3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine
PubChem CID144961421
Molecular FormulaC78H61N7OS
Molecular Weight1144.46 g/mol
Exact Mass1143.47
IUPAC Name3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine
SMILESC=C(/C=C\C)N(C)c1ccc2c(c1)Sc1ccccc1N2.c1ccc(N(c2ccccc2)c2ccc3[nH]c4ccc(N(c5ccccc5)c5ccccc5)cc4c3c2)cc1.c1ccc2c(c1)Nc1ccc(-n3c4ccccc4c4ccccc43)cc1O2
InChIInChI=1S/C36H27N3.C24H16N2O.C18H18N2S/c1-5-13-27(14-6-1)38(28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)37-35)39(29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-4-10-21-17(7-1)18-8-2-5-11-22(18)26(21)16-13-14-20-24(15-16)27-23-12-6-3-9-19(23)25-20;1-4-7-13(2)20(3)14-10-11-16-18(12-14)21-17-9-6-5-8-15(17)19-16/h1-26,37H;1-15,25H;4-12,19H,2H2,1,3H3/b;;7-4-
InChIKeySVRUYAKSCNUUBV-UOILBDOLSA-N
XLogP22.31
TPSA63.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.46
LogP ≤ 522.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine?
The IUPAC name of 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine (CID 144961421) is 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine.
What is the SMILES notation for 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine?
The canonical SMILES for 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine is C=C(/C=C\C)N(C)c1ccc2c(c1)Sc1ccccc1N2.c1ccc(N(c2ccccc2)c2ccc3[nH]c4ccc(N(c5ccccc5)c5ccccc5)cc4c3c2)cc1.c1ccc2c(c1)Nc1ccc(-n3c4ccccc4c4ccccc43)cc1O2.
What is the InChIKey of 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine?
The InChIKey is SVRUYAKSCNUUBV-UOILBDOLSA-N. The full InChI is InChI=1S/C36H27N3.C24H16N2O.C18H18N2S/c1-5-13-27(14-6-1)38(28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)37-35)39(29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-4-10-21-17(7-1)18-8-2-5-11-22(18)26(21)16-13-14-20-24(15-16)27-23-12-6-3-9-19(23)25-20;1-4-7-13(2)20(3)14-10-11-16-18(12-14)21-17-9-6-5-8-15(17)19-16/h1-26,37H;1-15,25H;4-12,19H,2H2,1,3H3/b;;7-4-.
What are the key properties of 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine?
3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine has a molecular weight of 1144.46 g/mol, XLogP of 22.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-10H-phenoxazine;N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]-10H-phenothiazin-3-amine;3-N,3-N,6-N,6-N-tetraphenyl-9H-carbazole-3,6-diamine is sourced from PubChem (CID 144961421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).