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

C49H31N3S — CID 122605149

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

24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 122605149) has the molecular formula C49H31N3S and a molecular weight of 693.88 g/mol. Its IUPAC name is 24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 122605149
• Molecular Formula: C49H31N3S
• Molecular Weight: 693.88 g/mol
• Exact Mass: 693.22
• IUPAC Name: 24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccc5ccccc5c34)cc21
• InChI: InChI=1S/C49H31N3S/c1-49(2)37-20-10-7-15-31(37)32-25-23-29(27-38(32)49)45-44-30-14-4-3-13-28(30)24-26-39(44)50-48(51-45)52-40-21-11-8-18-35(40)42-33-16-5-6-17-34(33)43-36-19-9-12-22-41(36)53-47(43)46(42)52/h3-27H,1-2H3
• InChIKey: BWKFVWFVLBHSMF-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.88
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 122605149) is 24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

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

The canonical SMILES for 24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccc5ccccc5c34)cc21.

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

The InChIKey is BWKFVWFVLBHSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S/c1-49(2)37-20-10-7-15-31(37)32-25-23-29(27-38(32)49)45-44-30-14-4-3-13-28(30)24-26-39(44)50-48(51-45)52-40-21-11-8-18-35(40)42-33-16-5-6-17-34(33)43-36-19-9-12-22-41(36)53-47(43)46(42)52/h3-27H,1-2H3.

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

24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 693.88 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 122605149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).