9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole

C98H57N5O3 — CID 126631950

About 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole

9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole (PubChem CID 126631950) has the molecular formula C98H57N5O3 and a molecular weight of 1352.57 g/mol. Its IUPAC name is 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole
• PubChem CID: 126631950
• Molecular Formula: C98H57N5O3
• Molecular Weight: 1352.57 g/mol
• Exact Mass: 1351.45
• IUPAC Name: 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole
• SMILES: c1ccc2c(c1)oc1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccc5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)oc9ccccc9%10)ccc87)cc6)nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)oc9ccccc9%10)ccc87)cc6)c5c4)cc3)ccc12
• InChI: InChI=1S/C98H57N5O3/c1-7-19-85-71(13-1)80-51-62(65-31-44-77-74-16-4-10-22-91(74)104-94(77)55-65)35-48-88(80)101(85)68-38-25-58(26-39-68)61-34-47-84-83(54-61)97(59-27-40-69(41-28-59)102-86-20-8-2-14-72(86)81-52-63(36-49-89(81)102)66-32-45-78-75-17-5-11-23-92(75)105-95(78)56-66)100-98(99-84)60-29-42-70(43-30-60)103-87-21-9-3-15-73(87)82-53-64(37-50-90(82)103)67-33-46-79-76-18-6-12-24-93(76)106-96(79)57-67/h1-57H
• InChIKey: CPDXDRIWKRIVPV-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 79.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.57
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole?

The IUPAC name of 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole (CID 126631950) is 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole.

What is the SMILES notation for 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole?

The canonical SMILES for 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole is c1ccc2c(c1)oc1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccc5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)oc9ccccc9%10)ccc87)cc6)nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)oc9ccccc9%10)ccc87)cc6)c5c4)cc3)ccc12.

What is the InChIKey of 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole?

The InChIKey is CPDXDRIWKRIVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H57N5O3/c1-7-19-85-71(13-1)80-51-62(65-31-44-77-74-16-4-10-22-91(74)104-94(77)55-65)35-48-88(80)101(85)68-38-25-58(26-39-68)61-34-47-84-83(54-61)97(59-27-40-69(41-28-59)102-86-20-8-2-14-72(86)81-52-63(36-49-89(81)102)66-32-45-78-75-17-5-11-23-92(75)105-95(78)56-66)100-98(99-84)60-29-42-70(43-30-60)103-87-21-9-3-15-73(87)82-53-64(37-50-90(82)103)67-33-46-79-76-18-6-12-24-93(76)106-96(79)57-67/h1-57H.

What are the key properties of 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole?

9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole has a molecular weight of 1352.57 g/mol, XLogP of 26.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,4-bis[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]quinazolin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole is sourced from PubChem (CID 126631950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).