10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine

C40H39N5 — CID 136683333

IUPAC10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
SMILESCC(C)(C)c1ccc(-c2c3nc(c(N)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C40H39N5/c1-39(2,3)26-11-7-24(8-12-26)36-30-17-15-28(42-30)23-29-16-18-31(43-29)37(25-9-13-27(14-10-25)40(4,5)6)33-20-22-35(45-33)38(41)34-21-19-32(36)44-34/h7-23,42,45H,41H2,1-6H3/b28-23-,29-23-,36-30-,36-32-,37-31-,37-33-,38-34+,38-35+
InChIKeyUETIPRSGHWYMCA-VPNBPQRDSA-N
MW589.79 g/mol
LogP10.17
Rot. Bonds2

About 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine

10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine (PubChem CID 136683333) has the molecular formula C40H39N5 and a molecular weight of 589.79 g/mol. Its IUPAC name is 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine.

Molecular Properties

Compound Name10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
PubChem CID136683333
Molecular FormulaC40H39N5
Molecular Weight589.79 g/mol
Exact Mass589.32
IUPAC Name10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
SMILESCC(C)(C)c1ccc(-c2c3nc(c(N)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C40H39N5/c1-39(2,3)26-11-7-24(8-12-26)36-30-17-15-28(42-30)23-29-16-18-31(43-29)37(25-9-13-27(14-10-25)40(4,5)6)33-20-22-35(45-33)38(41)34-21-19-32(36)44-34/h7-23,42,45H,41H2,1-6H3/b28-23-,29-23-,36-30-,36-32-,37-31-,37-33-,38-34+,38-35+
InChIKeyUETIPRSGHWYMCA-VPNBPQRDSA-N
XLogP10.17
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
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
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
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
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 136825623
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
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

Frequently Asked Questions

What is the IUPAC name of 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine?
The IUPAC name of 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine (CID 136683333) is 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine.
What is the SMILES notation for 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine?
The canonical SMILES for 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine is CC(C)(C)c1ccc(-c2c3nc(c(N)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine?
The InChIKey is UETIPRSGHWYMCA-VPNBPQRDSA-N. The full InChI is InChI=1S/C40H39N5/c1-39(2,3)26-11-7-24(8-12-26)36-30-17-15-28(42-30)23-29-16-18-31(43-29)37(25-9-13-27(14-10-25)40(4,5)6)33-20-22-35(45-33)38(41)34-21-19-32(36)44-34/h7-23,42,45H,41H2,1-6H3/b28-23-,29-23-,36-30-,36-32-,37-31-,37-33-,38-34+,38-35+.
What are the key properties of 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine?
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine has a molecular weight of 589.79 g/mol, XLogP of 10.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine is sourced from PubChem (CID 136683333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).