24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene

C128H75N11S — CID 138481632

About 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene

24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene (PubChem CID 138481632) has the molecular formula C128H75N11S and a molecular weight of 1799.15 g/mol. Its IUPAC name is 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene
• PubChem CID: 138481632
• Molecular Formula: C128H75N11S
• Molecular Weight: 1799.15 g/mol
• Exact Mass: 1797.59
• IUPAC Name: 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5cc(-c6cc7c(-c8ccccc8)nc(-n8c9ccccc9c9c%10cc(-c%11cccc(-c%12nc(-n%13c%14ccccc%14c%14c%15c%16ccccc%16n(-c%16ccccc%16)c%15c%15ccccc%15c%14%13)nc%13ccccc%12%13)c%11)ccc%10c%10c%11ccccc%11sc%10c98)nc7c7ccccc67)ccc54)c3)n2)cc1
• InChI: InChI=1S/C128H75N11S/c1-5-34-76(35-6-1)105-75-106(77-36-7-2-8-37-77)130-126(129-105)83-69-85(135-107-57-26-18-45-88(107)89-46-19-27-58-108(89)135)73-86(70-83)136-109-59-28-20-47-90(109)101-72-81(65-67-113(101)136)100-74-103-119(78-38-9-3-10-39-78)132-128(134-121(103)92-48-14-13-44-87(92)100)139-111-61-30-21-52-96(111)115-102-71-80(64-66-91(102)116-99-55-24-32-63-114(99)140-125(116)124(115)139)79-40-33-41-82(68-79)120-95-51-17-25-56-104(95)131-127(133-120)138-112-62-31-23-54-98(112)118-117-97-53-22-29-60-110(97)137(84-42-11-4-12-43-84)122(117)93-49-15-16-50-94(93)123(118)138/h1-75H
• InChIKey: UGJJYCJLUMZQCZ-UHFFFAOYSA-N
• XLogP: 33.35
• TPSA: 101.99 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.15
LogP ≤ 5	33.35
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 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?

The IUPAC name of 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene (CID 138481632) is 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene.

What is the SMILES notation for 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?

The canonical SMILES for 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5cc(-c6cc7c(-c8ccccc8)nc(-n8c9ccccc9c9c%10cc(-c%11cccc(-c%12nc(-n%13c%14ccccc%14c%14c%15c%16ccccc%16n(-c%16ccccc%16)c%15c%15ccccc%15c%14%13)nc%13ccccc%12%13)c%11)ccc%10c%10c%11ccccc%11sc%10c98)nc7c7ccccc67)ccc54)c3)n2)cc1.

What is the InChIKey of 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?

The InChIKey is UGJJYCJLUMZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H75N11S/c1-5-34-76(35-6-1)105-75-106(77-36-7-2-8-37-77)130-126(129-105)83-69-85(135-107-57-26-18-45-88(107)89-46-19-27-58-108(89)135)73-86(70-83)136-109-59-28-20-47-90(109)101-72-81(65-67-113(101)136)100-74-103-119(78-38-9-3-10-39-78)132-128(134-121(103)92-48-14-13-44-87(92)100)139-111-61-30-21-52-96(111)115-102-71-80(64-66-91(102)116-99-55-24-32-63-114(99)140-125(116)124(115)139)79-40-33-41-82(68-79)120-95-51-17-25-56-104(95)131-127(133-120)138-112-62-31-23-54-98(112)118-117-97-53-22-29-60-110(97)137(84-42-11-4-12-43-84)122(117)93-49-15-16-50-94(93)123(118)138/h1-75H.

What are the key properties of 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?

24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene has a molecular weight of 1799.15 g/mol, XLogP of 33.35, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[6-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-phenylbenzo[h]quinazolin-2-yl]-14-[3-[2-(18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)quinazolin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 138481632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).