10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

C60H67N5 — CID 136851338

IUPAC10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
SMILESCCCCc1[nH]c2ccccc2c1-c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc1[nH]5)C=C4)[nH]3)C=C2
InChIInChI=1S/C60H67N5/c1-14-15-19-46-55(44-18-16-17-20-45(44)63-46)56-51-27-25-49(64-51)53(36-29-38(57(2,3)4)33-39(30-36)58(5,6)7)47-23-21-42(61-47)35-43-22-24-48(62-43)54(50-26-28-52(56)65-50)37-31-40(59(8,9)10)34-41(32-37)60(11,12)13/h16-18,20-35,61,63,65H,14-15,19H2,1-13H3/b42-35-,43-35-,53-47-,53-49-,54-48-,54-50-,56-51+,56-52+
InChIKeyBXUONTJMFROGRI-IASGMMJLSA-N
MW858.23 g/mol
LogP16.67
Rot. Bonds6

About 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (PubChem CID 136851338) has the molecular formula C60H67N5 and a molecular weight of 858.23 g/mol. Its IUPAC name is 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
PubChem CID136851338
Molecular FormulaC60H67N5
Molecular Weight858.23 g/mol
Exact Mass857.54
IUPAC Name10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
SMILESCCCCc1[nH]c2ccccc2c1-c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc1[nH]5)C=C4)[nH]3)C=C2
InChIInChI=1S/C60H67N5/c1-14-15-19-46-55(44-18-16-17-20-45(44)63-46)56-51-27-25-49(64-51)53(36-29-38(57(2,3)4)33-39(30-36)58(5,6)7)47-23-21-42(61-47)35-43-22-24-48(62-43)54(50-26-28-52(56)65-50)37-31-40(59(8,9)10)34-41(32-37)60(11,12)13/h16-18,20-35,61,63,65H,14-15,19H2,1-13H3/b42-35-,43-35-,53-47-,53-49-,54-48-,54-50-,56-51+,56-52+
InChIKeyBXUONTJMFROGRI-IASGMMJLSA-N
XLogP16.67
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.23
LogP ≤ 516.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin with MolForge

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Related Compounds

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-(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
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
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
5,15-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
2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 136825623
15-butyl-5-tert-butyl-21,22-dihydroporphyrin
CID 46184275
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
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
tributyl-[3-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenyl]stannane
CID 135873665
CID 102263484
CID 102263484
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 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (CID 136851338) is 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is CCCCc1[nH]c2ccccc2c1-c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc1[nH]5)C=C4)[nH]3)C=C2.
What is the InChIKey of 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
The InChIKey is BXUONTJMFROGRI-IASGMMJLSA-N. The full InChI is InChI=1S/C60H67N5/c1-14-15-19-46-55(44-18-16-17-20-45(44)63-46)56-51-27-25-49(64-51)53(36-29-38(57(2,3)4)33-39(30-36)58(5,6)7)47-23-21-42(61-47)35-43-22-24-48(62-43)54(50-26-28-52(56)65-50)37-31-40(59(8,9)10)34-41(32-37)60(11,12)13/h16-18,20-35,61,63,65H,14-15,19H2,1-13H3/b42-35-,43-35-,53-47-,53-49-,54-48-,54-50-,56-51+,56-52+.
What are the key properties of 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?
10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin has a molecular weight of 858.23 g/mol, XLogP of 16.67, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136851338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).