6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]

C63H38N2 — CID 170117443

About 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]

6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene] (PubChem CID 170117443) has the molecular formula C63H38N2 and a molecular weight of 823.01 g/mol. Its IUPAC name is 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene].

Molecular Properties

• Compound Name: 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]
• PubChem CID: 170117443
• Molecular Formula: C63H38N2
• Molecular Weight: 823.01 g/mol
• Exact Mass: 822.30
• IUPAC Name: 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]
• SMILES: CC12c3ccccc3-c3cccc(c31)N(c1ccc3c4c1-c1ccccc1-n1c5ccccc5c5ccc(c-4c51)C31c3ccccc3-c3ccccc31)c1ccc(-c3ccccc3)cc12
• InChI: InChI=1S/C63H38N2/c1-62-46-24-10-5-20-41(46)43-23-15-29-56(60(43)62)64(54-34-30-38(36-51(54)62)37-16-3-2-4-17-37)55-35-33-49-58-57(55)45-22-9-14-28-53(45)65-52-27-13-8-21-42(52)44-31-32-50(59(58)61(44)65)63(49)47-25-11-6-18-39(47)40-19-7-12-26-48(40)63/h2-36H,1H3
• InChIKey: PKFOJJCGQIYNIE-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.01
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]?

The IUPAC name of 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene] (CID 170117443) is 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene].

What is the SMILES notation for 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]?

The canonical SMILES for 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene] is CC12c3ccccc3-c3cccc(c31)N(c1ccc3c4c1-c1ccccc1-n1c5ccccc5c5ccc(c-4c51)C31c3ccccc3-c3ccccc31)c1ccc(-c3ccccc3)cc12.

What is the InChIKey of 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]?

The InChIKey is PKFOJJCGQIYNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2/c1-62-46-24-10-5-20-41(46)43-23-15-29-56(60(43)62)64(54-34-30-38(36-51(54)62)37-16-3-2-4-17-37)55-35-33-49-58-57(55)45-22-9-14-28-53(45)65-52-27-13-8-21-42(52)44-31-32-50(59(58)61(44)65)63(49)47-25-11-6-18-39(47)40-19-7-12-26-48(40)63/h2-36H,1H3.

What are the key properties of 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene]?

6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene] has a molecular weight of 823.01 g/mol, XLogP of 15.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-methyl-17-phenyl-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-13-yl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene-26,9'-fluorene] is sourced from PubChem (CID 170117443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).