18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene

C112H62N8O2S2 — CID 163602624

About 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene

18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene (PubChem CID 163602624) has the molecular formula C112H62N8O2S2 and a molecular weight of 1615.92 g/mol. Its IUPAC name is 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene.

Molecular Properties

• Compound Name: 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene
• PubChem CID: 163602624
• Molecular Formula: C112H62N8O2S2
• Molecular Weight: 1615.92 g/mol
• Exact Mass: 1614.44
• IUPAC Name: 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6ccc7sc8c9cccc%10c9c(cc8c7c6)-c6cccnc6O%10)ccc54)nc4c3ccc3ccc(-c5cnc6c(c5)-c5cc7c8ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9cccc(-c%10nc(-c%11ccccc%11)cc(-c%11ccccc%11)n%10)c9)cc8sc7c7cccc(c57)O6)cc34)cc2)cc1
• InChI: InChI=1S/C112H62N8O2S2/c1-4-18-63(19-5-1)64-35-38-68(39-36-64)105-83-47-41-65-37-40-72(53-84(65)106(83)118-112(117-105)120-96-32-13-11-27-78(96)86-54-69(44-49-98(86)120)71-45-50-101-87(56-71)91-59-88-80-30-17-51-113-110(80)121-99-33-15-28-81(103(88)99)108(91)123-101)75-57-92-89-60-90-79-46-42-73(58-102(79)124-107(90)82-29-16-34-100(104(82)89)122-111(92)114-62-75)70-43-48-97-85(55-70)77-26-10-12-31-95(77)119(97)76-25-14-24-74(52-76)109-115-93(66-20-6-2-7-21-66)61-94(116-109)67-22-8-3-9-23-67/h1-62H
• InChIKey: GYYKXFLAHFNOEN-UHFFFAOYSA-N
• XLogP: 30.48
• TPSA: 105.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.92
LogP ≤ 5	30.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?

The IUPAC name of 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene (CID 163602624) is 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene.

What is the SMILES notation for 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?

The canonical SMILES for 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6ccc7sc8c9cccc%10c9c(cc8c7c6)-c6cccnc6O%10)ccc54)nc4c3ccc3ccc(-c5cnc6c(c5)-c5cc7c8ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9cccc(-c%10nc(-c%11ccccc%11)cc(-c%11ccccc%11)n%10)c9)cc8sc7c7cccc(c57)O6)cc34)cc2)cc1.

What is the InChIKey of 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?

The InChIKey is GYYKXFLAHFNOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H62N8O2S2/c1-4-18-63(19-5-1)64-35-38-68(39-36-64)105-83-47-41-65-37-40-72(53-84(65)106(83)118-112(117-105)120-96-32-13-11-27-78(96)86-54-69(44-49-98(86)120)71-45-50-101-87(56-71)91-59-88-80-30-17-51-113-110(80)121-99-33-15-28-81(103(88)99)108(91)123-101)75-57-92-89-60-90-79-46-42-73(58-102(79)124-107(90)82-29-16-34-100(104(82)89)122-111(92)114-62-75)70-43-48-97-85(55-70)77-26-10-12-31-95(77)119(97)76-25-14-24-74(52-76)109-115-93(66-20-6-2-7-21-66)61-94(116-109)67-22-8-3-9-23-67/h1-62H.

What are the key properties of 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?

18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene has a molecular weight of 1615.92 g/mol, XLogP of 30.48, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene is sourced from PubChem (CID 163602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).