4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol

C44H28N2OS2 — CID 135405326

IUPAC4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol
SMILESOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C44H28N2OS2/c47-32-18-16-31(17-19-32)44-36-23-22-35(46-36)43(30-14-8-3-9-15-30)38-25-24-37(48-38)41(28-10-4-1-5-11-28)33-20-21-34(45-33)42(29-12-6-2-7-13-29)39-26-27-40(44)49-39/h1-27,47H/b41-33-,41-37-,42-34-,42-39-,43-35-,43-38-,44-36-,44-40-
InChIKeyJOUPJIRPSDQGAQ-RKKMNUGNSA-N
MW664.86 g/mol
LogP12.50
Rot. Bonds4

About 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol

4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol (PubChem CID 135405326) has the molecular formula C44H28N2OS2 and a molecular weight of 664.86 g/mol. Its IUPAC name is 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol.

Molecular Properties

Compound Name4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol
PubChem CID135405326
Molecular FormulaC44H28N2OS2
Molecular Weight664.86 g/mol
Exact Mass664.16
IUPAC Name4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol
SMILESOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C44H28N2OS2/c47-32-18-16-31(17-19-32)44-36-23-22-35(46-36)43(30-14-8-3-9-15-30)38-25-24-37(48-38)41(28-10-4-1-5-11-28)33-20-21-34(45-33)42(29-12-6-2-7-13-29)39-26-27-40(44)49-39/h1-27,47H/b41-33-,41-37-,42-34-,42-39-,43-35-,43-38-,44-36-,44-40-
InChIKeyJOUPJIRPSDQGAQ-RKKMNUGNSA-N
XLogP12.50
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol with MolForge

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Related Compounds

2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
CID 10908590
2,7,12,17-tetraphenyl-21-thia-23-tellura-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 101188630
6,11,16,21-tetraphenyl-26,28-dithia-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 10509030
22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene
CID 132532682
10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene
CID 23643637
triphenyl-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propyl]phosphanium
CID 71508569
2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
CID 142937031
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721

Frequently Asked Questions

What is the IUPAC name of 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol?
The IUPAC name of 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol (CID 135405326) is 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol.
What is the SMILES notation for 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol?
The canonical SMILES for 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol is Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol?
The InChIKey is JOUPJIRPSDQGAQ-RKKMNUGNSA-N. The full InChI is InChI=1S/C44H28N2OS2/c47-32-18-16-31(17-19-32)44-36-23-22-35(46-36)43(30-14-8-3-9-15-30)38-25-24-37(48-38)41(28-10-4-1-5-11-28)33-20-21-34(45-33)42(29-12-6-2-7-13-29)39-26-27-40(44)49-39/h1-27,47H/b41-33-,41-37-,42-34-,42-39-,43-35-,43-38-,44-36-,44-40-.
What are the key properties of 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol?
4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol has a molecular weight of 664.86 g/mol, XLogP of 12.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol is sourced from PubChem (CID 135405326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).