6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene

C46H40N4O — CID 101361909

IUPAC6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
SMILESCC(C)c1ccc(-c2c3ccc([nH]3)c3nc(c(C4C=CC=C4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)C)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C46H40N4O/c1-27(2)29-9-13-32(14-10-29)45-40-23-19-36(49-40)34-17-21-38(47-34)44(31-7-5-6-8-31)39-22-18-35(48-39)37-20-24-41(50-37)46(43-26-25-42(45)51-43)33-15-11-30(12-16-33)28(3)4/h5-28,31,47,49-50H,1-4H3/b36-34-,37-35-,44-38-,44-39-,45-40-,45-42-,46-41-,46-43-
InChIKeyPQYYWFWTOQYEMF-GHFMAXKXSA-N
MW664.85 g/mol
LogP12.79
Rot. Bonds5

About 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene

6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene (PubChem CID 101361909) has the molecular formula C46H40N4O and a molecular weight of 664.85 g/mol. Its IUPAC name is 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
PubChem CID101361909
Molecular FormulaC46H40N4O
Molecular Weight664.85 g/mol
Exact Mass664.32
IUPAC Name6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
SMILESCC(C)c1ccc(-c2c3ccc([nH]3)c3nc(c(C4C=CC=C4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)C)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C46H40N4O/c1-27(2)29-9-13-32(14-10-29)45-40-23-19-36(49-40)34-17-21-38(47-34)44(31-7-5-6-8-31)39-22-18-35(48-39)37-20-24-41(50-37)46(43-26-25-42(45)51-43)33-15-11-30(12-16-33)28(3)4/h5-28,31,47,49-50H,1-4H3/b36-34-,37-35-,44-38-,44-39-,45-40-,45-42-,46-41-,46-43-
InChIKeyPQYYWFWTOQYEMF-GHFMAXKXSA-N
XLogP12.79
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene with MolForge

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Related Compounds

6-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136814351
5,10,15,20-tetrakis[4-[bis[4-[10,15,20-tris(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]phenyl]-21,23-dihydroporphyrin
CID 169321841
6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10770836
6-(4-bromophenyl)-11,16-diphenyl-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136857652
4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile
CID 136819136
6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
CID 136674648
15,20-bis(4-tert-butylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136744608
tetrakis(1-phenyl-4-propan-2-ylbenzene);ruthenium;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin;octachloride
CID 135955737
6-(2,5-dimethoxyphenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 101051653
[22-(hydroxymethyl)-2,7,12,17-tetrakis(4-propan-2-ylphenyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11,13(26),14,16,18,20,22-tridecaen-21-yl]methanol
CID 136910851
6-(4-bromophenyl)-16-(4-methylphenyl)-11-(1H-pyrrol-2-yl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136845890
11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 122391873

Frequently Asked Questions

What is the IUPAC name of 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
The IUPAC name of 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene (CID 101361909) is 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene.
What is the SMILES notation for 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
The canonical SMILES for 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene is CC(C)c1ccc(-c2c3ccc([nH]3)c3nc(c(C4C=CC=C4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)C)cc4)c4ccc2o4)C=C3)cc1.
What is the InChIKey of 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
The InChIKey is PQYYWFWTOQYEMF-GHFMAXKXSA-N. The full InChI is InChI=1S/C46H40N4O/c1-27(2)29-9-13-32(14-10-29)45-40-23-19-36(49-40)34-17-21-38(47-34)44(31-7-5-6-8-31)39-22-18-35(48-39)37-20-24-41(50-37)46(43-26-25-42(45)51-43)33-15-11-30(12-16-33)28(3)4/h5-28,31,47,49-50H,1-4H3/b36-34-,37-35-,44-38-,44-39-,45-40-,45-42-,46-41-,46-43-.
What are the key properties of 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene?
6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 664.85 g/mol, XLogP of 12.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 101361909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).