2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine

C42H25N3S — CID 148626682

IUPAC2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3sc4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc(-c5ccccc5)c4c3c2)cc1
InChIInChI=1S/C42H25N3S/c1-3-11-26(12-4-1)30-21-24-36-33(25-30)39-40(29-15-5-2-6-16-29)43-42(44-41(39)46-36)45-34-22-19-27-13-7-9-17-31(27)37(34)38-32-18-10-8-14-28(32)20-23-35(38)45/h1-25H
InChIKeyNHILRTJLUMAQPY-UHFFFAOYSA-N
MW603.75 g/mol
LogP11.58
Rot. Bonds3

About 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine

2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 148626682) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID148626682
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3sc4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc(-c5ccccc5)c4c3c2)cc1
InChIInChI=1S/C42H25N3S/c1-3-11-26(12-4-1)30-21-24-36-33(25-30)39-40(29-15-5-2-6-16-29)43-42(44-41(39)46-36)45-34-22-19-27-13-7-9-17-31(27)37(34)38-32-18-10-8-14-28(32)20-23-35(38)45/h1-25H
InChIKeyNHILRTJLUMAQPY-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 163897656
14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129225018
2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259346
2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 163614571
2-benzo[b]carbazol-5-yl-6-phenyl-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391915
12-[4-[3-(4-phenylphenyl)phenyl]quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535672
12-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535711
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 162472743
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259107
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135
9-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215710

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 148626682) is 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2ccc3sc4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc(-c5ccccc5)c4c3c2)cc1.
What is the InChIKey of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is NHILRTJLUMAQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-3-11-26(12-4-1)30-21-24-36-33(25-30)39-40(29-15-5-2-6-16-29)43-42(44-41(39)46-36)45-34-22-19-27-13-7-9-17-31(27)37(34)38-32-18-10-8-14-28(32)20-23-35(38)45/h1-25H.
What are the key properties of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 603.75 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 148626682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).