(6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde

C46H34N2O4S — CID 163440557

IUPAC(6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)Cc1cc3ccc(N4c5ccccc5[C@@H](C=O)S(=O)c5ccccc54)cc3cc1C2
InChIInChI=1S/C46H34N2O4S/c1-51-36-15-17-42-39(25-36)40-26-37(52-2)16-18-43(40)47(42)34-13-11-28-19-31-22-33-24-35(14-12-29(33)20-30(31)21-32(28)23-34)48-41-8-4-3-7-38(41)46(27-49)53(50)45-10-6-5-9-44(45)48/h3-18,20,22-27,46H,19,21H2,1-2H3/t46-,53?/m1/s1
InChIKeyAYEDBAHJWIEMGA-FBUSRCGXSA-N
MW710.86 g/mol
LogP10.28
Rot. Bonds5

About (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde

(6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde (PubChem CID 163440557) has the molecular formula C46H34N2O4S and a molecular weight of 710.86 g/mol. Its IUPAC name is (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde.

Molecular Properties

Compound Name(6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde
PubChem CID163440557
Molecular FormulaC46H34N2O4S
Molecular Weight710.86 g/mol
Exact Mass710.22
IUPAC Name(6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)Cc1cc3ccc(N4c5ccccc5[C@@H](C=O)S(=O)c5ccccc54)cc3cc1C2
InChIInChI=1S/C46H34N2O4S/c1-51-36-15-17-42-39(25-36)40-26-37(52-2)16-18-43(40)47(42)34-13-11-28-19-31-22-33-24-35(14-12-29(33)20-30(31)21-32(28)23-34)48-41-8-4-3-7-38(41)46(27-49)53(50)45-10-6-5-9-44(45)48/h3-18,20,22-27,46H,19,21H2,1-2H3/t46-,53?/m1/s1
InChIKeyAYEDBAHJWIEMGA-FBUSRCGXSA-N
XLogP10.28
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile
CID 139335376
13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one
CID 122430704
3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole
CID 139335356
9-[8-[4-(benzenesulfonyl)phenyl]-6,11-dihydrotetracen-2-yl]-3,6-ditert-butylcarbazole
CID 139335362
9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,11-dihydrotetracen-2-yl]carbazole
CID 139329534
2-methoxy-9H-thioxanthene 10-oxide
CID 640900
3,6-dimethoxy-9-(2-methylphenyl)carbazole
CID 132915560
9-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethenyl]carbazole
CID 54402774
9-[8-(3-phenyl-2-benzothiophen-1-yl)-5,12-dihydrotetracen-2-yl]carbazole
CID 139335239
9-(4-formylphenyl)-6-[6-[6-methoxy-9-(4-methoxyphenyl)carbazol-3-yl]-9-(4-methoxyphenyl)carbazol-3-yl]carbazole-3-carbaldehyde
CID 148796534
2,8-dimethoxy-11H-benzo[b]fluorene-10-carbaldehyde
CID 20616848
9-[8-(2,6-diphenylpyrimidin-4-yl)-5,12-dihydrotetracen-2-yl]carbazole
CID 139335308

Frequently Asked Questions

What is the IUPAC name of (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde?
The IUPAC name of (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde (CID 163440557) is (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde.
What is the SMILES notation for (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde?
The canonical SMILES for (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)Cc1cc3ccc(N4c5ccccc5[C@@H](C=O)S(=O)c5ccccc54)cc3cc1C2.
What is the InChIKey of (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde?
The InChIKey is AYEDBAHJWIEMGA-FBUSRCGXSA-N. The full InChI is InChI=1S/C46H34N2O4S/c1-51-36-15-17-42-39(25-36)40-26-37(52-2)16-18-43(40)47(42)34-13-11-28-19-31-22-33-24-35(14-12-29(33)20-30(31)21-32(28)23-34)48-41-8-4-3-7-38(41)46(27-49)53(50)45-10-6-5-9-44(45)48/h3-18,20,22-27,46H,19,21H2,1-2H3/t46-,53?/m1/s1.
What are the key properties of (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde?
(6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde has a molecular weight of 710.86 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-11-[8-(3,6-dimethoxycarbazol-9-yl)-6,11-dihydrotetracen-2-yl]-5-oxo-6H-benzo[c][1,5]benzothiazepine-6-carbaldehyde is sourced from PubChem (CID 163440557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).