14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C80H45N5O3 — CID 126630994

About 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 126630994) has the molecular formula C80H45N5O3 and a molecular weight of 1124.27 g/mol. Its IUPAC name is 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 126630994
• Molecular Formula: C80H45N5O3
• Molecular Weight: 1124.27 g/mol
• Exact Mass: 1123.35
• IUPAC Name: 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc2c(c1)oc1ccc3c(c4ccccc4n3-c3ccc(-c4ccc5nc(-c6ccc(-n7c8ccccc8c8c9c(ccc87)oc7ccccc79)cc6)nc(-c6ccc(-n7c8ccccc8c8c9c(ccc87)oc7ccccc79)cc6)c5c4)cc3)c12
• InChI: InChI=1S/C80H45N5O3/c1-7-19-61-53(13-1)73-64(39-42-70-76(73)56-16-4-10-22-67(56)86-70)83(61)50-32-25-46(26-33-50)49-31-38-60-59(45-49)79(47-27-34-51(35-28-47)84-62-20-8-2-14-54(62)74-65(84)40-43-71-77(74)57-17-5-11-23-68(57)87-71)82-80(81-60)48-29-36-52(37-30-48)85-63-21-9-3-15-55(63)75-66(85)41-44-72-78(75)58-18-6-12-24-69(58)88-72/h1-45H
• InChIKey: NHRLJZJTGMXSAU-UHFFFAOYSA-N
• XLogP: 21.62
• TPSA: 79.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.27
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 126630994) is 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc2c(c1)oc1ccc3c(c4ccccc4n3-c3ccc(-c4ccc5nc(-c6ccc(-n7c8ccccc8c8c9c(ccc87)oc7ccccc79)cc6)nc(-c6ccc(-n7c8ccccc8c8c9c(ccc87)oc7ccccc79)cc6)c5c4)cc3)c12.

What is the InChIKey of 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is NHRLJZJTGMXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H45N5O3/c1-7-19-61-53(13-1)73-64(39-42-70-76(73)56-16-4-10-22-67(56)86-70)83(61)50-32-25-46(26-33-50)49-31-38-60-59(45-49)79(47-27-34-51(35-28-47)84-62-20-8-2-14-54(62)74-65(84)40-43-71-77(74)57-17-5-11-23-68(57)87-71)82-80(81-60)48-29-36-52(37-30-48)85-63-21-9-3-15-55(63)75-66(85)41-44-72-78(75)58-18-6-12-24-69(58)88-72/h1-45H.

What are the key properties of 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1124.27 g/mol, XLogP of 21.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[2,4-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]quinazolin-6-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 126630994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).