20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile

C78H40Br2N2 — CID 159680798

IUPAC20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile
SMILESN#Cc1ccc2c3c(-c4ccccc4)c4c5ccc(Br)c6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.N#Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(Br)ccc(c4c(-c4ccccc4)c3c3cccc1c32)c65
InChIInChI=1S/2C39H20BrN/c40-31-20-19-30-35-26(31)14-8-16-28(35)37-33(23-11-5-2-6-12-23)38-29-18-17-24(21-41)25-13-7-15-27(34(25)29)36(38)32(39(30)37)22-9-3-1-4-10-22;40-31-20-19-30-35-26(31)14-8-16-28(35)37-32(22-9-3-1-4-10-22)36-27-15-7-13-25-24(21-41)17-18-29(34(25)27)38(36)33(39(30)37)23-11-5-2-6-12-23/h2*1-20H
InChIKeyMVELUTGPCLKXLQ-UHFFFAOYSA-N
MW1165.00 g/mol
LogP22.90
Rot. Bonds4

About 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile

20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile (PubChem CID 159680798) has the molecular formula C78H40Br2N2 and a molecular weight of 1165.00 g/mol. Its IUPAC name is 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile.

Molecular Properties

Compound Name20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile
PubChem CID159680798
Molecular FormulaC78H40Br2N2
Molecular Weight1165.00 g/mol
Exact Mass1162.16
IUPAC Name20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile
SMILESN#Cc1ccc2c3c(-c4ccccc4)c4c5ccc(Br)c6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.N#Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(Br)ccc(c4c(-c4ccccc4)c3c3cccc1c32)c65
InChIInChI=1S/2C39H20BrN/c40-31-20-19-30-35-26(31)14-8-16-28(35)37-33(23-11-5-2-6-12-23)38-29-18-17-24(21-41)25-13-7-15-27(34(25)29)36(38)32(39(30)37)22-9-3-1-4-10-22;40-31-20-19-30-35-26(31)14-8-16-28(35)37-32(22-9-3-1-4-10-22)36-27-15-7-13-25-24(21-41)17-18-29(34(25)27)38(36)33(39(30)37)23-11-5-2-6-12-23/h2*1-20H
InChIKeyMVELUTGPCLKXLQ-UHFFFAOYSA-N
XLogP22.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.00
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile with MolForge

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Related Compounds

22-methyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8-carbonitrile
CID 123593902
3,10-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene-19-carbonitrile
CID 20749544
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
3,10-dibromoperylene
CID 11090875
5,8-dibromo-3-phenylnaphthalene-2-carbonitrile
CID 102235921
23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene
CID 89417310
19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene-16-carbonitrile
CID 146537860
CID 102085627
CID 102085627
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
CID 70847157
4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile
CID 89257471
2-bromo-1,5-diphenylnaphthalene
CID 151219603
4-methoxy-1-phenylnaphthalene-2-carbonitrile
CID 24974972

Frequently Asked Questions

What is the IUPAC name of 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile?
The IUPAC name of 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile (CID 159680798) is 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile.
What is the SMILES notation for 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile?
The canonical SMILES for 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile is N#Cc1ccc2c3c(-c4ccccc4)c4c5ccc(Br)c6cccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.N#Cc1ccc2c3c(-c4ccccc4)c4c5cccc6c(Br)ccc(c4c(-c4ccccc4)c3c3cccc1c32)c65.
What is the InChIKey of 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile?
The InChIKey is MVELUTGPCLKXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H20BrN/c40-31-20-19-30-35-26(31)14-8-16-28(35)37-33(23-11-5-2-6-12-23)38-29-18-17-24(21-41)25-13-7-15-27(34(25)29)36(38)32(39(30)37)22-9-3-1-4-10-22;40-31-20-19-30-35-26(31)14-8-16-28(35)37-32(22-9-3-1-4-10-22)36-27-15-7-13-25-24(21-41)17-18-29(34(25)27)38(36)33(39(30)37)23-11-5-2-6-12-23/h2*1-20H.
What are the key properties of 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile?
20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile has a molecular weight of 1165.00 g/mol, XLogP of 22.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile is sourced from PubChem (CID 159680798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).