7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene

C57H53N3O2 — CID 135627658

IUPAC7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
SMILESCOc1c2cc(c(OC)c1C)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccc(C(C)(C)C)cc1)=c1\cc/c([nH]1)=C(/c1ccc(C(C)(C)C)cc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C57H53N3O2/c1-35-54(61-8)42-34-43(55(35)62-9)51(37-18-14-11-15-19-37)45-29-31-47(59-45)53(39-22-26-41(27-23-39)57(5,6)7)49-33-32-48(60-49)52(38-20-24-40(25-21-38)56(2,3)4)46-30-28-44(58-46)50(42)36-16-12-10-13-17-36/h10-34,60H,1-9H3/b50-44-,51-45-,52-48+,53-49+
InChIKeyXJIZGPVIXQVKLI-LNGWRSLXSA-N
MW812.07 g/mol
LogP11.59
Rot. Bonds6

About 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene

7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene (PubChem CID 135627658) has the molecular formula C57H53N3O2 and a molecular weight of 812.07 g/mol. Its IUPAC name is 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene.

Molecular Properties

Compound Name7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
PubChem CID135627658
Molecular FormulaC57H53N3O2
Molecular Weight812.07 g/mol
Exact Mass811.41
IUPAC Name7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
SMILESCOc1c2cc(c(OC)c1C)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccc(C(C)(C)C)cc1)=c1\cc/c([nH]1)=C(/c1ccc(C(C)(C)C)cc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C57H53N3O2/c1-35-54(61-8)42-34-43(55(35)62-9)51(37-18-14-11-15-19-37)45-29-31-47(59-45)53(39-22-26-41(27-23-39)57(5,6)7)49-33-32-48(60-49)52(38-20-24-40(25-21-38)56(2,3)4)46-30-28-44(58-46)50(42)36-16-12-10-13-17-36/h10-34,60H,1-9H3/b50-44-,51-45-,52-48+,53-49+
InChIKeyXJIZGPVIXQVKLI-LNGWRSLXSA-N
XLogP11.59
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.07
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene with MolForge

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Related Compounds

7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627657
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566
(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene
CID 177447919
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
[6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
CID 135823148
(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
CID 177441942
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
methyl 4-[(5Z,10Z,14Z,19Z)-10,15,20-triphenyl-1,2,3,4,21,23-hexahydroporphyrin-5-yl]benzoate
CID 76844763
2,7,12,17-tetrakis(4-methylphenyl)-24-[[2-[[2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-yl]methyl]phenyl]methyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 102274438
(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
CID 163197084
[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
CID 135489444
(10Z,14Z,19Z)-5-butyl-5,10,15,20-tetraphenyl-22,23-dihydro-21H-porphyrin
CID 10919474

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
The IUPAC name of 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene (CID 135627658) is 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene.
What is the SMILES notation for 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
The canonical SMILES for 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene is COc1c2cc(c(OC)c1C)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccc(C(C)(C)C)cc1)=c1\cc/c([nH]1)=C(/c1ccc(C(C)(C)C)cc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
The InChIKey is XJIZGPVIXQVKLI-LNGWRSLXSA-N. The full InChI is InChI=1S/C57H53N3O2/c1-35-54(61-8)42-34-43(55(35)62-9)51(37-18-14-11-15-19-37)45-29-31-47(59-45)53(39-22-26-41(27-23-39)57(5,6)7)49-33-32-48(60-49)52(38-20-24-40(25-21-38)56(2,3)4)46-30-28-44(58-46)50(42)36-16-12-10-13-17-36/h10-34,60H,1-9H3/b50-44-,51-45-,52-48+,53-49+.
What are the key properties of 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene?
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene has a molecular weight of 812.07 g/mol, XLogP of 11.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene is sourced from PubChem (CID 135627658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).