2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine

C54H37N5S — CID 166945223

IUPAC2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC12C=CC=CC1c1cc(C3=NC(n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4c(sc5cc(-c6ccccn6)ccc45)N3)ccc1N2c1ccccc1
InChIInChI=1S/C54H37N5S/c1-54-25-11-9-19-44(54)43-29-38(22-24-46(43)59(54)39-17-3-2-4-18-39)51-56-52(50-40-23-21-37(45-20-10-12-26-55-45)32-49(40)60-53(50)57-51)58-47-30-35-15-7-5-13-33(35)27-41(47)42-28-34-14-6-8-16-36(34)31-48(42)58/h2-32,44,52H,1H3,(H,56,57)
InChIKeyYKCUCOHEUUZOCC-UHFFFAOYSA-N
MW787.99 g/mol
LogP13.92
Rot. Bonds4

About 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine

2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 166945223) has the molecular formula C54H37N5S and a molecular weight of 787.99 g/mol. Its IUPAC name is 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID166945223
Molecular FormulaC54H37N5S
Molecular Weight787.99 g/mol
Exact Mass787.28
IUPAC Name2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC12C=CC=CC1c1cc(C3=NC(n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4c(sc5cc(-c6ccccn6)ccc45)N3)ccc1N2c1ccccc1
InChIInChI=1S/C54H37N5S/c1-54-25-11-9-19-44(54)43-29-38(22-24-46(43)59(54)39-17-3-2-4-18-39)51-56-52(50-40-23-21-37(45-20-10-12-26-55-45)32-49(40)60-53(50)57-51)58-47-30-35-15-7-5-13-33(35)27-41(47)42-28-34-14-6-8-16-36(34)31-48(42)58/h2-32,44,52H,1H3,(H,56,57)
InChIKeyYKCUCOHEUUZOCC-UHFFFAOYSA-N
XLogP13.92
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.99
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-benzo[b]carbazol-5-yl-2-(9-cyclohept-1-en-4-yn-1-ylcarbazol-3-yl)-7-(1,2-dihydropyridin-2-yl)-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine
CID 146181868
2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine
CID 146181685
6-[8-(3-carbazol-9-ylphenyl)dibenzofuran-2-yl]-9a-methyl-9-phenyl-4aH-carbazole
CID 147834025
9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 144785459
8a-methyl-9-phenyl-4bH-carbazol-2-amine
CID 146321211
5-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-11a-methyl-12-(9-phenylcarbazol-3-yl)-7bH-indolo[3,2-c]carbazole
CID 70912403
2-naphtho[2,3-b][1]benzothiol-3-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 142353458
4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine
CID 166945375
9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid
CID 163728722
5-phenyl-2-[5-[10-(4-phenylphenyl)anthracen-9-yl]-2-pyridinyl]benzo[b]carbazole
CID 134531069
2-naphtho[1,2-b][1]benzothiol-9-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 147699364
9-[6-(9a-methyl-4aH-carbazol-9-yl)-2-carbazol-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole
CID 118584682

Frequently Asked Questions

What is the IUPAC name of 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine (CID 166945223) is 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine is CC12C=CC=CC1c1cc(C3=NC(n4c5cc6ccccc6cc5c5cc6ccccc6cc54)c4c(sc5cc(-c6ccccn6)ccc45)N3)ccc1N2c1ccccc1.
What is the InChIKey of 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is YKCUCOHEUUZOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N5S/c1-54-25-11-9-19-44(54)43-29-38(22-24-46(43)59(54)39-17-3-2-4-18-39)51-56-52(50-40-23-21-37(45-20-10-12-26-55-45)32-49(40)60-53(50)57-51)58-47-30-35-15-7-5-13-33(35)27-41(47)42-28-34-14-6-8-16-36(34)31-48(42)58/h2-32,44,52H,1H3,(H,56,57).
What are the key properties of 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine?
2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 787.99 g/mol, XLogP of 13.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8a-methyl-9-phenyl-4bH-carbazol-3-yl)-4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-7-pyridin-2-yl-1,4-dihydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 166945223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).