18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene

C112H61N9OS2 — CID 139303532

About 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene

18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene (PubChem CID 139303532) has the molecular formula C112H61N9OS2 and a molecular weight of 1612.92 g/mol. Its IUPAC name is 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
• PubChem CID: 139303532
• Molecular Formula: C112H61N9OS2
• Molecular Weight: 1612.92 g/mol
• Exact Mass: 1611.44
• IUPAC Name: 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5cc(-c6cccc(-c7cccc8nc(-n9c%10ccccc%10c%10c%11c%12ccc(-c%13cccc(-c%14cccc%15nc(-n%16c%17ccccc%17c%17c%18c%19ccccc%19sc%18c%18ccccc%18c%17%16)ncc%14%15)c%13)cc%12oc%11c%11ccccc%11c%109)ncc78)c6)ccc5c5c6ccccc6sc5c43)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C112H61N9OS2/c1-2-25-63(26-3-1)102-84-55-50-62-24-4-5-31-72(62)103(84)118-112(117-102)121-90-45-15-10-36-78(90)96-85-58-66(51-53-73(85)97-82-39-13-18-48-94(82)124-109(97)106(96)121)64-27-20-29-68(56-64)70-41-22-43-88-86(70)60-113-110(115-88)119-91-46-16-11-37-79(91)98-100-81-54-52-67(59-93(81)122-107(100)76-34-8-6-32-74(76)104(98)119)65-28-21-30-69(57-65)71-42-23-44-89-87(71)61-114-111(116-89)120-92-47-17-12-38-80(92)99-101-83-40-14-19-49-95(83)123-108(101)77-35-9-7-33-75(77)105(99)120/h1-61H
• InChIKey: PVQHUNGLGISIBF-UHFFFAOYSA-N
• XLogP: 30.39
• TPSA: 105.27 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.92
LogP ≤ 5	30.39
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-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

The IUPAC name of 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene (CID 139303532) is 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

The canonical SMILES for 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5cc(-c6cccc(-c7cccc8nc(-n9c%10ccccc%10c%10c%11c%12ccc(-c%13cccc(-c%14cccc%15nc(-n%16c%17ccccc%17c%17c%18c%19ccccc%19sc%18c%18ccccc%18c%17%16)ncc%14%15)c%13)cc%12oc%11c%11ccccc%11c%109)ncc78)c6)ccc5c5c6ccccc6sc5c43)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

The InChIKey is PVQHUNGLGISIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H61N9OS2/c1-2-25-63(26-3-1)102-84-55-50-62-24-4-5-31-72(62)103(84)118-112(117-102)121-90-45-15-10-36-78(90)96-85-58-66(51-53-73(85)97-82-39-13-18-48-94(82)124-109(97)106(96)121)64-27-20-29-68(56-64)70-41-22-43-88-86(70)60-113-110(115-88)119-91-46-16-11-37-79(91)98-100-81-54-52-67(59-93(81)122-107(100)76-34-8-6-32-74(76)104(98)119)65-28-21-30-69(57-65)71-42-23-44-89-87(71)61-114-111(116-89)120-92-47-17-12-38-80(92)99-101-83-40-14-19-49-95(83)123-108(101)77-35-9-7-33-75(77)105(99)120/h1-61H.

What are the key properties of 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene?

18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene has a molecular weight of 1612.92 g/mol, XLogP of 30.39, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[5-[3-[24-(4-phenylbenzo[h]quinazolin-2-yl)-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-undecaen-14-yl]phenyl]quinazolin-2-yl]-6-[3-[2-(9-thia-18-azahexacyclo[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-18-yl)quinazolin-5-yl]phenyl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 139303532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).