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

C43H40N4O — CID 136744608

IUPAC15,20-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
SMILESCC(C)(C)c1ccc(-c2c3ccc([nH]3)c3nc(cc4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C43H40N4O/c1-42(2,3)28-11-7-26(8-12-28)40-36-21-19-34(46-36)32-17-15-30(44-32)25-31-16-18-33(45-31)35-20-22-37(47-35)41(39-24-23-38(40)48-39)27-9-13-29(14-10-27)43(4,5)6/h7-25,44,46-47H,1-6H3/b30-25-,31-25-,34-32-,35-33-,40-36-,40-38-,41-37-,41-39-
InChIKeyPNVIMKPBNMUHHE-SJFCWUQQSA-N
MW628.82 g/mol
LogP11.93
Rot. Bonds2

About 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

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 (PubChem CID 136744608) has the molecular formula C43H40N4O and a molecular weight of 628.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,20-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
PubChem CID136744608
Molecular FormulaC43H40N4O
Molecular Weight628.82 g/mol
Exact Mass628.32
IUPAC Name15,20-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
SMILESCC(C)(C)c1ccc(-c2c3ccc([nH]3)c3nc(cc4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C43H40N4O/c1-42(2,3)28-11-7-26(8-12-28)40-36-21-19-34(46-36)32-17-15-30(44-32)25-31-16-18-33(45-31)35-20-22-37(47-35)41(39-24-23-38(40)48-39)27-9-13-29(14-10-27)43(4,5)6/h7-25,44,46-47H,1-6H3/b30-25-,31-25-,34-32-,35-33-,40-36-,40-38-,41-37-,41-39-
InChIKeyPNVIMKPBNMUHHE-SJFCWUQQSA-N
XLogP11.93
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
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
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
5-(3,5-ditert-butylphenyl)-15-[3-[2-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228762
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
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
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one
CID 136683356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2c3ccc([nH]3)c3nc(cc4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4ccc2o4)C=C3)cc1.
What is the InChIKey of 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?
The InChIKey is PNVIMKPBNMUHHE-SJFCWUQQSA-N. The full InChI is InChI=1S/C43H40N4O/c1-42(2,3)28-11-7-26(8-12-28)40-36-21-19-34(46-36)32-17-15-30(44-32)25-31-16-18-33(45-31)35-20-22-37(47-35)41(39-24-23-38(40)48-39)27-9-13-29(14-10-27)43(4,5)6/h7-25,44,46-47H,1-6H3/b30-25-,31-25-,34-32-,35-33-,40-36-,40-38-,41-37-,41-39-.
What are the key properties of 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?
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 has a molecular weight of 628.82 g/mol, XLogP of 11.93, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136744608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).