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

C50H35N5S — CID 146181868

IUPAC4-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
SMILESC1#CCCC(n2c3ccccc3c3cc(C4=NC(n5c6ccccc6c6cc7ccccc7cc65)c5c(sc6cc(C7C=CC=CN7)ccc56)N4)ccc32)=CC1
InChIInChI=1S/C50H35N5S/c1-2-4-16-35(15-3-1)54-42-20-9-7-17-36(42)39-28-34(23-25-44(39)54)48-52-49(47-38-24-22-33(41-19-11-12-26-51-41)30-46(38)56-50(47)53-48)55-43-21-10-8-18-37(43)40-27-31-13-5-6-14-32(31)29-45(40)55/h5-15,17-30,41,49,51H,3-4,16H2,(H,52,53)
InChIKeyMCXYTSPCQCOACF-UHFFFAOYSA-N
MW737.93 g/mol
LogP12.43
Rot. Bonds4

About 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

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 (PubChem CID 146181868) has the molecular formula C50H35N5S and a molecular weight of 737.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID146181868
Molecular FormulaC50H35N5S
Molecular Weight737.93 g/mol
Exact Mass737.26
IUPAC Name4-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
SMILESC1#CCCC(n2c3ccccc3c3cc(C4=NC(n5c6ccccc6c6cc7ccccc7cc65)c5c(sc6cc(C7C=CC=CN7)ccc56)N4)ccc32)=CC1
InChIInChI=1S/C50H35N5S/c1-2-4-16-35(15-3-1)54-42-20-9-7-17-36(42)39-28-34(23-25-44(39)54)48-52-49(47-38-24-22-33(41-19-11-12-26-51-41)30-46(38)56-50(47)53-48)55-43-21-10-8-18-37(43)40-27-31-13-5-6-14-32(31)29-45(40)55/h5-15,17-30,41,49,51H,3-4,16H2,(H,52,53)
InChIKeyMCXYTSPCQCOACF-UHFFFAOYSA-N
XLogP12.43
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.93
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-(4-benzo[b]carbazol-5-ylphenyl)-2-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4,5-dihydro-1H-[1]benzothiolo[2,3-d][1,3]diazepine
CID 166945080
5-(2,6-dinaphthalen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)-12-(4,6-dinaphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole
CID 89094821
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CID 137433804
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CID 129310561
5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole
CID 163743140
2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 166867482
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CID 155035526
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CID 155475191
7-carbazol-9-yl-1-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
CID 166801783
9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole
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2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile
CID 137433460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1#CCCC(n2c3ccccc3c3cc(C4=NC(n5c6ccccc6c6cc7ccccc7cc65)c5c(sc6cc(C7C=CC=CN7)ccc56)N4)ccc32)=CC1.
What is the InChIKey of 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?
The InChIKey is MCXYTSPCQCOACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N5S/c1-2-4-16-35(15-3-1)54-42-20-9-7-17-36(42)39-28-34(23-25-44(39)54)48-52-49(47-38-24-22-33(41-19-11-12-26-51-41)30-46(38)56-50(47)53-48)55-43-21-10-8-18-37(43)40-27-31-13-5-6-14-32(31)29-45(40)55/h5-15,17-30,41,49,51H,3-4,16H2,(H,52,53).
What are the key properties of 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?
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 has a molecular weight of 737.93 g/mol, XLogP of 12.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146181868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).