19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

C69H49B2N3S — CID 155654367

About 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (PubChem CID 155654367) has the molecular formula C69H49B2N3S and a molecular weight of 973.86 g/mol. Its IUPAC name is 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• PubChem CID: 155654367
• Molecular Formula: C69H49B2N3S
• Molecular Weight: 973.86 g/mol
• Exact Mass: 973.38
• IUPAC Name: 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• SMILES: Cc1cc(C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccc(-c5ccccc5)cc3N(c3cccc(-c5ccccc5)c3)c3cc(-n5c6ccccc6c6ccccc65)cc(c32)N4c2ccccc2)c(C)c1
• InChI: InChI=1S/C69H49B2N3S/c1-44-36-45(2)68(46(3)37-44)71-57-30-15-18-33-66(57)75-67-43-63-58(42-59(67)71)70-56-35-34-50(48-22-9-5-10-23-48)39-62(56)73(52-27-19-24-49(38-52)47-20-7-4-8-21-47)65-41-53(40-64(69(65)70)72(63)51-25-11-6-12-26-51)74-60-31-16-13-28-54(60)55-29-14-17-32-61(55)74/h4-43H,1-3H3
• InChIKey: RZHPMRGSGAQBBK-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.86
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The IUPAC name of 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (CID 155654367) is 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

What is the SMILES notation for 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The canonical SMILES for 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is Cc1cc(C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccc(-c5ccccc5)cc3N(c3cccc(-c5ccccc5)c3)c3cc(-n5c6ccccc6c6ccccc65)cc(c32)N4c2ccccc2)c(C)c1.

What is the InChIKey of 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The InChIKey is RZHPMRGSGAQBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H49B2N3S/c1-44-36-45(2)68(46(3)37-44)71-57-30-15-18-33-66(57)75-67-43-63-58(42-59(67)71)70-56-35-34-50(48-22-9-5-10-23-48)39-62(56)73(52-27-19-24-49(38-52)47-20-7-4-8-21-47)65-41-53(40-64(69(65)70)72(63)51-25-11-6-12-26-51)74-60-31-16-13-28-54(60)55-29-14-17-32-61(55)74/h4-43H,1-3H3.

What are the key properties of 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene has a molecular weight of 973.86 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-carbazol-9-yl-16,25-diphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 155654367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).