3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]

C58H37N3 — CID 138735360

About 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]

3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] (PubChem CID 138735360) has the molecular formula C58H37N3 and a molecular weight of 775.95 g/mol. Its IUPAC name is 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene].

Molecular Properties

• Compound Name: 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
• PubChem CID: 138735360
• Molecular Formula: C58H37N3
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.30
• IUPAC Name: 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c(c54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)nc4ccccc34)cc21
• InChI: InChI=1S/C58H37N3/c1-57(2)44-25-11-5-17-35(44)38-32-31-34(33-48(38)57)54-42-23-9-15-29-49(42)59-56(60-54)61-50-30-16-10-24-43(50)52-40-21-4-3-20-39(40)51-41-22-8-14-28-47(41)58(53(51)55(52)61)45-26-12-6-18-36(45)37-19-7-13-27-46(37)58/h3-33H,1-2H3
• InChIKey: AQLFVBLQINVPRF-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?

The IUPAC name of 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] (CID 138735360) is 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene].

What is the SMILES notation for 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?

The canonical SMILES for 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c(c54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)nc4ccccc34)cc21.

What is the InChIKey of 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?

The InChIKey is AQLFVBLQINVPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c1-57(2)44-25-11-5-17-35(44)38-32-31-34(33-48(38)57)54-42-23-9-15-29-49(42)59-56(60-54)61-50-30-16-10-24-43(50)52-40-21-4-3-20-39(40)51-41-22-8-14-28-47(41)58(53(51)55(52)61)45-26-12-6-18-36(45)37-19-7-13-27-46(37)58/h3-33H,1-2H3.

What are the key properties of 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?

3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] has a molecular weight of 775.95 g/mol, XLogP of 14.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] is sourced from PubChem (CID 138735360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).