N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine

C64H42N2S — CID 169023168

About N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine

N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine (PubChem CID 169023168) has the molecular formula C64H42N2S and a molecular weight of 871.12 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine
• PubChem CID: 169023168
• Molecular Formula: C64H42N2S
• Molecular Weight: 871.12 g/mol
• Exact Mass: 870.31
• IUPAC Name: N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc31)c1cccc3c1-c1c2ccc2c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)c4n(c12)-c1ccccc1-3
• InChI: InChI=1S/C64H42N2S/c1-63(2)49-22-8-10-24-51(49)64(52-25-11-9-23-50(52)63)53-26-14-20-46-43-18-6-12-27-55(43)66-61-47(48-36-37-54(64)60(59(46)53)62(48)66)21-15-28-56(61)65(41-32-30-40(31-33-41)39-16-4-3-5-17-39)42-34-35-45-44-19-7-13-29-57(44)67-58(45)38-42/h3-38H,1-2H3
• InChIKey: RHUHNZYVTWMVFQ-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.12
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine?

The IUPAC name of N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine (CID 169023168) is N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine.

What is the SMILES notation for N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine?

The canonical SMILES for N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine is CC1(C)c2ccccc2C2(c3ccccc31)c1cccc3c1-c1c2ccc2c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)sc5ccccc56)c4n(c12)-c1ccccc1-3.

What is the InChIKey of N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine?

The InChIKey is RHUHNZYVTWMVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2S/c1-63(2)49-22-8-10-24-51(49)64(52-25-11-9-23-50(52)63)53-26-14-20-46-43-18-6-12-27-55(43)66-61-47(48-36-37-54(64)60(59(46)53)62(48)66)21-15-28-56(61)65(41-32-30-40(31-33-41)39-16-4-3-5-17-39)42-34-35-45-44-19-7-13-29-57(44)67-58(45)38-42/h3-38H,1-2H3.

What are the key properties of N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine?

N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine has a molecular weight of 871.12 g/mol, XLogP of 17.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-3-yl-9',9'-dimethyl-N-(4-phenylphenyl)spiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene-26,10'-anthracene]-16-amine is sourced from PubChem (CID 169023168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).