[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

C62H60N4O2 — CID 136910851

IUPAC[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
SMILESCC(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)C)cc4)c4[nH]c(c(-c5ccc(C(C)C)cc5)c5nc(c(-c6ccc(C(C)C)cc6)c6ccc2[nH]6)C=C5)c2cc(CO)c(CO)cc42)C=C3)cc1
InChIInChI=1S/C62H60N4O2/c1-35(2)39-9-17-43(18-10-39)57-51-25-26-52(63-51)58(44-19-11-40(12-20-44)36(3)4)54-28-30-56(65-54)60(46-23-15-42(16-24-46)38(7)8)62-50-32-48(34-68)47(33-67)31-49(50)61(66-62)59(55-29-27-53(57)64-55)45-21-13-41(14-22-45)37(5)6/h9-32,35-38,63,66-68H,33-34H2,1-8H3/b57-51-,57-53-,58-52-,58-54-,59-55-,60-56-,61-59-,62-60-
InChIKeyFGJWJTLSBZRYSU-PUKLXLSISA-N
MW893.19 g/mol
LogP15.95
Rot. Bonds10

About [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

[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 (PubChem CID 136910851) has the molecular formula C62H60N4O2 and a molecular weight of 893.19 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID136910851
Molecular FormulaC62H60N4O2
Molecular Weight893.19 g/mol
Exact Mass892.47
IUPAC Name[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
SMILESCC(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)C)cc4)c4[nH]c(c(-c5ccc(C(C)C)cc5)c5nc(c(-c6ccc(C(C)C)cc6)c6ccc2[nH]6)C=C5)c2cc(CO)c(CO)cc42)C=C3)cc1
InChIInChI=1S/C62H60N4O2/c1-35(2)39-9-17-43(18-10-39)57-51-25-26-52(63-51)58(44-19-11-40(12-20-44)36(3)4)54-28-30-56(65-54)60(46-23-15-42(16-24-46)38(7)8)62-50-32-48(34-68)47(33-67)31-49(50)61(66-62)59(55-29-27-53(57)64-55)45-21-13-41(14-22-45)37(5)6/h9-32,35-38,63,66-68H,33-34H2,1-8H3/b57-51-,57-53-,58-52-,58-54-,59-55-,60-56-,61-59-,62-60-
InChIKeyFGJWJTLSBZRYSU-PUKLXLSISA-N
XLogP15.95
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.19
LogP ≤ 515.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tetrakis(1-phenyl-4-propan-2-ylbenzene);ruthenium;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin;octachloride
CID 135955737
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene
CID 136777084
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
copper;5,10,15,20-tetrakis(3,5-dichlorophenyl)-21,23-dihydroporphyrin
CID 174944569
copper;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 170158211

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)C)cc4)c4[nH]c(c(-c5ccc(C(C)C)cc5)c5nc(c(-c6ccc(C(C)C)cc6)c6ccc2[nH]6)C=C5)c2cc(CO)c(CO)cc42)C=C3)cc1.
What is the InChIKey of [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?
The InChIKey is FGJWJTLSBZRYSU-PUKLXLSISA-N. The full InChI is InChI=1S/C62H60N4O2/c1-35(2)39-9-17-43(18-10-39)57-51-25-26-52(63-51)58(44-19-11-40(12-20-44)36(3)4)54-28-30-56(65-54)60(46-23-15-42(16-24-46)38(7)8)62-50-32-48(34-68)47(33-67)31-49(50)61(66-62)59(55-29-27-53(57)64-55)45-21-13-41(14-22-45)37(5)6/h9-32,35-38,63,66-68H,33-34H2,1-8H3/b57-51-,57-53-,58-52-,58-54-,59-55-,60-56-,61-59-,62-60-.
What are the key properties of [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?
[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 has a molecular weight of 893.19 g/mol, XLogP of 15.95, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 136910851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).