9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene

C62H62N4 — CID 135605591

IUPAC9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene
SMILESCC(C)(C)c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c4c5nc2C=C5C(c2ccccc2)=C4c2ccccc2)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C62H62N4/c1-59(2,3)41-29-39(30-42(33-41)60(4,5)6)54-48-25-23-45(63-48)35-46-24-26-49(64-46)55(40-31-43(61(7,8)9)34-44(32-40)62(10,11)12)52-36-47-53(37-19-15-13-16-20-37)56(38-21-17-14-18-22-38)57(58(47)66-52)51-28-27-50(54)65-51/h13-36,63,65H,1-12H3/b45-35-,46-35-,54-48-,54-50-,55-49-,55-52-,57-51-
InChIKeyKEHDCNOSYVAQCB-PCLSBMRLSA-N
MW863.21 g/mol
LogP16.52
Rot. Bonds4

About 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene

9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene (PubChem CID 135605591) has the molecular formula C62H62N4 and a molecular weight of 863.21 g/mol. Its IUPAC name is 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene.

Molecular Properties

Compound Name9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene
PubChem CID135605591
Molecular FormulaC62H62N4
Molecular Weight863.21 g/mol
Exact Mass862.50
IUPAC Name9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene
SMILESCC(C)(C)c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c4c5nc2C=C5C(c2ccccc2)=C4c2ccccc2)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C62H62N4/c1-59(2,3)41-29-39(30-42(33-41)60(4,5)6)54-48-25-23-45(63-48)35-46-24-26-49(64-46)55(40-31-43(61(7,8)9)34-44(32-40)62(10,11)12)52-36-47-53(37-19-15-13-16-20-37)56(38-21-17-14-18-22-38)57(58(47)66-52)51-28-27-50(54)65-51/h13-36,63,65H,1-12H3/b45-35-,46-35-,54-48-,54-50-,55-49-,55-52-,57-51-
InChIKeyKEHDCNOSYVAQCB-PCLSBMRLSA-N
XLogP16.52
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.21
LogP ≤ 516.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene with MolForge

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Related Compounds

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
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
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
2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 136825623
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 136851338
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone
CID 136731640
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102303740

Frequently Asked Questions

What is the IUPAC name of 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene?
The IUPAC name of 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene (CID 135605591) is 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene.
What is the SMILES notation for 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene?
The canonical SMILES for 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene is CC(C)(C)c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c4c5nc2C=C5C(c2ccccc2)=C4c2ccccc2)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene?
The InChIKey is KEHDCNOSYVAQCB-PCLSBMRLSA-N. The full InChI is InChI=1S/C62H62N4/c1-59(2,3)41-29-39(30-42(33-41)60(4,5)6)54-48-25-23-45(63-48)35-46-24-26-49(64-46)55(40-31-43(61(7,8)9)34-44(32-40)62(10,11)12)52-36-47-53(37-19-15-13-16-20-37)56(38-21-17-14-18-22-38)57(58(47)66-52)51-28-27-50(54)65-51/h13-36,63,65H,1-12H3/b45-35-,46-35-,54-48-,54-50-,55-49-,55-52-,57-51-.
What are the key properties of 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene?
9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene has a molecular weight of 863.21 g/mol, XLogP of 16.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene is sourced from PubChem (CID 135605591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).