9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile

C67H63N3O2 — CID 155361462

IUPAC9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
SMILESCC(C)(C)c1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C(C)(C)C)c6ccccc6C(C)(C)C)ccc5cc4c2cc13)c1ccccc1C(C)(C)C
InChIInChI=1S/C67H63N3O2/c1-64(2,3)52-21-13-17-25-56(52)69(57-26-18-14-22-53(57)65(4,5)6)45-31-29-41-35-47-49-39-50-48-36-42-30-32-46(34-44(42)38-61(48)72-63(50)51(40-68)62(49)71-60(47)37-43(41)33-45)70(58-27-19-15-23-54(58)66(7,8)9)59-28-20-16-24-55(59)67(10,11)12/h13-39H,1-12H3
InChIKeyFASISZZJJPINAC-UHFFFAOYSA-N
MW942.26 g/mol
LogP19.79
Rot. Bonds6

About 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile

9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile (PubChem CID 155361462) has the molecular formula C67H63N3O2 and a molecular weight of 942.26 g/mol. Its IUPAC name is 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile.

Molecular Properties

Compound Name9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
PubChem CID155361462
Molecular FormulaC67H63N3O2
Molecular Weight942.26 g/mol
Exact Mass941.49
IUPAC Name9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
SMILESCC(C)(C)c1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C(C)(C)C)c6ccccc6C(C)(C)C)ccc5cc4c2cc13)c1ccccc1C(C)(C)C
InChIInChI=1S/C67H63N3O2/c1-64(2,3)52-21-13-17-25-56(52)69(57-26-18-14-22-53(57)65(4,5)6)45-31-29-41-35-47-49-39-50-48-36-42-30-32-46(34-44(42)38-61(48)72-63(50)51(40-68)62(49)71-60(47)37-43(41)33-45)70(58-27-19-15-23-54(58)66(7,8)9)59-28-20-16-24-55(59)67(10,11)12/h13-39H,1-12H3
InChIKeyFASISZZJJPINAC-UHFFFAOYSA-N
XLogP19.79
TPSA56.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.26
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile with MolForge

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Related Compounds

9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360784
9,23-bis(N-phenylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360779
9,23-bis(N-dibenzofuran-4-yl-2-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360008
9,23-bis[bis(6-tert-butyldibenzofuran-4-yl)amino]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis[bis(6-phenyldibenzofuran-4-yl)amino]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis(N-(6-tert-butyldibenzofuran-4-yl)-2,6-dimethylanilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis(N-dibenzofuran-4-yl-2,6-dimethylanilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis[di(dibenzofuran-4-yl)amino]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis(2,6-dimethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile
CID 157237641
9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360729
9,23-bis(N-(6-phenyldibenzofuran-4-yl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155362873
9-N,25-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497473
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362543
23-N-(2-tert-butylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155644783
9-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-2-fluoro-9-N,23-N-bis(2-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362392
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2,6-dimethylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362024
9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile
CID 155360757

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
The IUPAC name of 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile (CID 155361462) is 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile.
What is the SMILES notation for 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
The canonical SMILES for 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile is CC(C)(C)c1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C(C)(C)C)c6ccccc6C(C)(C)C)ccc5cc4c2cc13)c1ccccc1C(C)(C)C.
What is the InChIKey of 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
The InChIKey is FASISZZJJPINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63N3O2/c1-64(2,3)52-21-13-17-25-56(52)69(57-26-18-14-22-53(57)65(4,5)6)45-31-29-41-35-47-49-39-50-48-36-42-30-32-46(34-44(42)38-61(48)72-63(50)51(40-68)62(49)71-60(47)37-43(41)33-45)70(58-27-19-15-23-54(58)66(7,8)9)59-28-20-16-24-55(59)67(10,11)12/h13-39H,1-12H3.
What are the key properties of 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile has a molecular weight of 942.26 g/mol, XLogP of 19.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile is sourced from PubChem (CID 155361462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).