7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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

C47H33BrN2OS — CID 11400006

IUPAC7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c(-c4cccc(Br)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2o5)C=C4)C=C3)cc1
InChIInChI=1S/C47H33BrN2OS/c1-28-7-13-31(14-8-28)44-36-19-21-38(49-36)46(33-17-11-30(3)12-18-33)42-25-26-43(52-42)47(34-5-4-6-35(48)27-34)39-22-20-37(50-39)45(41-24-23-40(44)51-41)32-15-9-29(2)10-16-32/h4-27H,1-3H3/b44-36-,44-40-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-
InChIKeyWRAVDBAAMJYCOM-KRKJROFRSA-N
MW753.77 g/mol
LogP14.01
Rot. Bonds4

About 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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

7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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 (PubChem CID 11400006) has the molecular formula C47H33BrN2OS and a molecular weight of 753.77 g/mol. Its IUPAC name is 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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.

Molecular Properties

Compound Name7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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
PubChem CID11400006
Molecular FormulaC47H33BrN2OS
Molecular Weight753.77 g/mol
Exact Mass752.15
IUPAC Name7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c(-c4cccc(Br)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2o5)C=C4)C=C3)cc1
InChIInChI=1S/C47H33BrN2OS/c1-28-7-13-31(14-8-28)44-36-19-21-38(49-36)46(33-17-11-30(3)12-18-33)42-25-26-43(52-42)47(34-5-4-6-35(48)27-34)39-22-20-37(50-39)45(41-24-23-40(44)51-41)32-15-9-29(2)10-16-32/h4-27H,1-3H3/b44-36-,44-40-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-
InChIKeyWRAVDBAAMJYCOM-KRKJROFRSA-N
XLogP14.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.77
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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 with MolForge

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Related Compounds

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
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
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
6-(4-bromophenyl)-16-(4-methylphenyl)-11-(1H-pyrrol-2-yl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136845890
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
6-(4-bromophenyl)-11,16-diphenyl-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136857652
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
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292
2-(3-bromophenyl)-4,6-di(dibenzofuran-2-yl)-1,3,5-triazine
CID 156754970
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-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 25136744
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
6-[3-(2-phenylethynyl)phenyl]-15,20-bis(2,4,6-trimethylphenyl)-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 136729234

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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?
The IUPAC name of 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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 11400006) is 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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.
What is the SMILES notation for 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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?
The canonical SMILES for 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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 is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c(-c4cccc(Br)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2o5)C=C4)C=C3)cc1.
What is the InChIKey of 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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?
The InChIKey is WRAVDBAAMJYCOM-KRKJROFRSA-N. The full InChI is InChI=1S/C47H33BrN2OS/c1-28-7-13-31(14-8-28)44-36-19-21-38(49-36)46(33-17-11-30(3)12-18-33)42-25-26-43(52-42)47(34-5-4-6-35(48)27-34)39-22-20-37(50-39)45(41-24-23-40(44)51-41)32-15-9-29(2)10-16-32/h4-27H,1-3H3/b44-36-,44-40-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-.
What are the key properties of 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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?
7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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 has a molecular weight of 753.77 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-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 is sourced from PubChem (CID 11400006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).