9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole

C47H43N3S — CID 163773538

IUPAC9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole
SMILESCC1CC=CC2(C)C3=C(C=CC12)C1C=C(C2=CC(c4ccccc4)N(C)C(n4c5ccccc5c5ccc(-c6ccccc6)cc54)N2)C=CC1S3
InChIInChI=1S/C47H43N3S/c1-30-13-12-26-47(2)39(30)24-23-37-38-27-34(21-25-44(38)51-45(37)47)40-29-42(32-16-8-5-9-17-32)49(3)46(48-40)50-41-19-11-10-18-35(41)36-22-20-33(28-43(36)50)31-14-6-4-7-15-31/h4-12,14-30,38-39,42,44,46,48H,13H2,1-3H3
InChIKeyMILLNTGBIRWWFS-UHFFFAOYSA-N
MW681.95 g/mol
LogP11.35
Rot. Bonds4

About 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole

9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole (PubChem CID 163773538) has the molecular formula C47H43N3S and a molecular weight of 681.95 g/mol. Its IUPAC name is 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole.

Molecular Properties

Compound Name9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole
PubChem CID163773538
Molecular FormulaC47H43N3S
Molecular Weight681.95 g/mol
Exact Mass681.32
IUPAC Name9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole
SMILESCC1CC=CC2(C)C3=C(C=CC12)C1C=C(C2=CC(c4ccccc4)N(C)C(n4c5ccccc5c5ccc(-c6ccccc6)cc54)N2)C=CC1S3
InChIInChI=1S/C47H43N3S/c1-30-13-12-26-47(2)39(30)24-23-37-38-27-34(21-25-44(38)51-45(37)47)40-29-42(32-16-8-5-9-17-32)49(3)46(48-40)50-41-19-11-10-18-35(41)36-22-20-33(28-43(36)50)31-14-6-4-7-15-31/h4-12,14-30,38-39,42,44,46,48H,13H2,1-3H3
InChIKeyMILLNTGBIRWWFS-UHFFFAOYSA-N
XLogP11.35
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.95
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole with MolForge

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Related Compounds

9-[3-methyl-6-[3-(4-phenylphenyl)phenyl]-2,6-dihydro-1H-pyrimidin-2-yl]carbazole
CID 90076456
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CID 155470477
9-ethyl-2-(9-methyl-6-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 138613982
5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 126701043
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
2-(9,9-dimethylfluoren-3-yl)-9-(1-methyl-4-phenyl-2H-quinazolin-2-yl)carbazole
CID 163925777
9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole
CID 144601362
9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole
CID 171597412
9-(4-phenylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)carbazole
CID 129022406
3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 129295251
2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole
CID 139555430
24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130181347

Frequently Asked Questions

What is the IUPAC name of 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole?
The IUPAC name of 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole (CID 163773538) is 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole.
What is the SMILES notation for 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole?
The canonical SMILES for 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole is CC1CC=CC2(C)C3=C(C=CC12)C1C=C(C2=CC(c4ccccc4)N(C)C(n4c5ccccc5c5ccc(-c6ccccc6)cc54)N2)C=CC1S3.
What is the InChIKey of 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole?
The InChIKey is MILLNTGBIRWWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N3S/c1-30-13-12-26-47(2)39(30)24-23-37-38-27-34(21-25-44(38)51-45(37)47)40-29-42(32-16-8-5-9-17-32)49(3)46(48-40)50-41-19-11-10-18-35(41)36-22-20-33(28-43(36)50)31-14-6-4-7-15-31/h4-12,14-30,38-39,42,44,46,48H,13H2,1-3H3.
What are the key properties of 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole?
9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole has a molecular weight of 681.95 g/mol, XLogP of 11.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole is sourced from PubChem (CID 163773538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).