2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine

C52H29N5S — CID 130259365

About 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine

2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130259365) has the molecular formula C52H29N5S and a molecular weight of 755.91 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 130259365
• Molecular Formula: C52H29N5S
• Molecular Weight: 755.91 g/mol
• Exact Mass: 755.21
• IUPAC Name: 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-n3c6ccccc6c6ccccc63)nc3sc6ccccc6c23)c45)cc1
• InChI: InChI=1S/C52H29N5S/c1-2-14-30(15-3-1)31-26-27-43-38(28-31)46-44(29-37-34-18-6-9-21-39(34)55-42-24-12-7-19-35(42)47(46)49(37)55)56(43)50-48-36-20-8-13-25-45(36)58-51(48)54-52(53-50)57-40-22-10-4-16-32(40)33-17-5-11-23-41(33)57/h1-29H
• InChIKey: DDOSXZYWYRKRDB-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 40.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.91
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine (CID 130259365) is 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-n3c6ccccc6c6ccccc63)nc3sc6ccccc6c23)c45)cc1.

What is the InChIKey of 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is DDOSXZYWYRKRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N5S/c1-2-14-30(15-3-1)31-26-27-43-38(28-31)46-44(29-37-34-18-6-9-21-39(34)55-42-24-12-7-19-35(42)47(46)49(37)55)56(43)50-48-36-20-8-13-25-45(36)58-51(48)54-52(53-50)57-40-22-10-4-16-32(40)33-17-5-11-23-41(33)57/h1-29H.

What are the key properties of 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine?

2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 755.91 g/mol, XLogP of 13.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-4-(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)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130259365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).