3'-bromo-3-phenylspiro[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]

C41H24BrN — CID 142749545

About 3'-bromo-3-phenylspiro[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'-bromo-3-phenylspiro[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 142749545) has the molecular formula C41H24BrN and a molecular weight of 610.55 g/mol. Its IUPAC name is 3'-bromo-3-phenylspiro[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'-bromo-3-phenylspiro[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: 142749545
• Molecular Formula: C41H24BrN
• Molecular Weight: 610.55 g/mol
• Exact Mass: 609.11
• IUPAC Name: 3'-bromo-3-phenylspiro[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: Brc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1c(c3ccccc23)c2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C41H24BrN/c42-25-22-23-35-32(24-25)27-14-6-9-19-33(27)41(35)34-20-10-7-17-30(34)37-28-15-4-5-16-29(28)38-31-18-8-11-21-36(31)43(40(38)39(37)41)26-12-2-1-3-13-26/h1-24H
• InChIKey: NMAJZWMKUNTRPI-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3'-bromo-3-phenylspiro[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'-bromo-3-phenylspiro[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 142749545) is 3'-bromo-3-phenylspiro[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'-bromo-3-phenylspiro[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'-bromo-3-phenylspiro[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 Brc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1c(c3ccccc23)c2ccccc2n1-c1ccccc1.

What is the InChIKey of 3'-bromo-3-phenylspiro[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 NMAJZWMKUNTRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24BrN/c42-25-22-23-35-32(24-25)27-14-6-9-19-33(27)41(35)34-20-10-7-17-30(34)37-28-15-4-5-16-29(28)38-31-18-8-11-21-36(31)43(40(38)39(37)41)26-12-2-1-3-13-26/h1-24H.

What are the key properties of 3'-bromo-3-phenylspiro[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'-bromo-3-phenylspiro[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 610.55 g/mol, XLogP of 11.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-bromo-3-phenylspiro[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 142749545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).