4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile

C69H48N4O2 — CID 146497334

IUPAC4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C69H48N4O2/c1-41(2)45-25-33-49(34-26-45)72(47-29-21-43(39-70)22-30-47)59-37-58-66(68-63(59)53-15-7-11-19-61(53)75-68)65-57(69(58)55-17-9-5-13-51(55)52-14-6-10-18-56(52)69)38-60(67-64(65)54-16-8-12-20-62(54)74-67)73(48-31-23-44(40-71)24-32-48)50-35-27-46(28-36-50)42(3)4/h5-38,41-42H,1-4H3
InChIKeyAXANLSVWDOTDBZ-UHFFFAOYSA-N
MW965.17 g/mol
LogP18.76
Rot. Bonds8

About 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile

4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile (PubChem CID 146497334) has the molecular formula C69H48N4O2 and a molecular weight of 965.17 g/mol. Its IUPAC name is 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile
PubChem CID146497334
Molecular FormulaC69H48N4O2
Molecular Weight965.17 g/mol
Exact Mass964.38
IUPAC Name4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C69H48N4O2/c1-41(2)45-25-33-49(34-26-45)72(47-29-21-43(39-70)22-30-47)59-37-58-66(68-63(59)53-15-7-11-19-61(53)75-68)65-57(69(58)55-17-9-5-13-51(55)52-14-6-10-18-56(52)69)38-60(67-64(65)54-16-8-12-20-62(54)74-67)73(48-31-23-44(40-71)24-32-48)50-35-27-46(28-36-50)42(3)4/h5-38,41-42H,1-4H3
InChIKeyAXANLSVWDOTDBZ-UHFFFAOYSA-N
XLogP18.76
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.17
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile with MolForge

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Related Compounds

4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]-4-propan-2-ylanilino)benzonitrile
CID 146497499
12-N,18-N,18-N-tris(4-tert-butylphenyl)-12-N-naphthalen-2-ylspiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 162712218
12-N-[4-methyl-3-(4-methylphenyl)phenyl]-18-N-[4-methyl-3-(4-methylphenyl)-2-phenylphenyl]-12-N,18-N-bis(4-propan-2-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 156556268
12-N-(4-tert-butylphenyl)-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N-naphthalen-2-yl-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,18-N,18-N-tris(4-tert-butylphenyl)-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 163642963
N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130268
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 118688084
3-[3-(4-cyano-N-[12-(N-(4-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)phenyl]-5-(N-[18-(N-(3-cyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-12-yl]anilino)benzonitrile
CID 146526426
18-N-(4-tert-butylphenyl)-12-N,18-N-bis(2-fluorophenyl)-12-N-naphthalen-2-ylspiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 162712360
4-tert-butyl-N-(4-tert-butylphenyl)aniline;12,18-dibromospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene];12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 160768217
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine
CID 159130914
12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 171732031
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 126712541

Frequently Asked Questions

What is the IUPAC name of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile?
The IUPAC name of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile (CID 146497334) is 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile is CC(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile?
The InChIKey is AXANLSVWDOTDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48N4O2/c1-41(2)45-25-33-49(34-26-45)72(47-29-21-43(39-70)22-30-47)59-37-58-66(68-63(59)53-15-7-11-19-61(53)75-68)65-57(69(58)55-17-9-5-13-51(55)52-14-6-10-18-56(52)69)38-60(67-64(65)54-16-8-12-20-62(54)74-67)73(48-31-23-44(40-71)24-32-48)50-35-27-46(28-36-50)42(3)4/h5-38,41-42H,1-4H3.
What are the key properties of 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile?
4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 965.17 g/mol, XLogP of 18.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[12-(4-cyano-N-(4-propan-2-ylphenyl)anilino)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 146497334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).