8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene

C44H34B2Cl2 — CID 177412362

IUPAC8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene
SMILESCc1cc(C)c(B2c3cc(Cl)c(Cl)cc3B(c3c(C)cc(C)cc3C)c3cc4c(cc32)cc2ccc3cccc5ccc4c2c35)c(C)c1
InChIInChI=1S/C44H34B2Cl2/c1-23-14-25(3)43(26(4)15-23)45-35-19-32-18-31-11-10-29-8-7-9-30-12-13-33(42(31)41(29)30)34(32)20-36(35)46(38-22-40(48)39(47)21-37(38)45)44-27(5)16-24(2)17-28(44)6/h7-22H,1-6H3
InChIKeyNHIRJEPWKIFAJK-UHFFFAOYSA-N
MW655.29 g/mol
LogP8.24
Rot. Bonds2

About 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene

8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene (PubChem CID 177412362) has the molecular formula C44H34B2Cl2 and a molecular weight of 655.29 g/mol. Its IUPAC name is 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene.

Molecular Properties

Compound Name8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene
PubChem CID177412362
Molecular FormulaC44H34B2Cl2
Molecular Weight655.29 g/mol
Exact Mass654.22
IUPAC Name8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene
SMILESCc1cc(C)c(B2c3cc(Cl)c(Cl)cc3B(c3c(C)cc(C)cc3C)c3cc4c(cc32)cc2ccc3cccc5ccc4c2c35)c(C)c1
InChIInChI=1S/C44H34B2Cl2/c1-23-14-25(3)43(26(4)15-23)45-35-19-32-18-31-11-10-29-8-7-9-30-12-13-33(42(31)41(29)30)34(32)20-36(35)46(38-22-40(48)39(47)21-37(38)45)44-27(5)16-24(2)17-28(44)6/h7-22H,1-6H3
InChIKeyNHIRJEPWKIFAJK-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.29
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene with MolForge

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Related Compounds

11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
CID 134849575
4,6-dimethyl-8-(2,4,6-trimethylphenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288148
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288212
24,25-dichloro-21,28-bis(methylsulfanyl)-21,28-diboraheptacyclo[16.12.0.02,15.03,12.04,9.020,29.022,27]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,22,24,26,29-tetradecaene
CID 174075338
1,2-dimethylpyrene;ethane
CID 143986089
2,20-diphenyl-16,34-bis(2,4,6-trimethylphenyl)-16,34-diboranonacyclo[19.15.0.03,19.05,17.06,15.08,13.023,35.024,33.026,31]hexatriaconta-1(21),2,4,6,8,10,12,14,17,19,22,24,26,28,30,32,35-heptadecaene
CID 58142489
pyrene;1,3-xylene
CID 174892551
4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene
CID 101455015
21-methylhexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 17876
2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
CID 87542870
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689

Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene?
The IUPAC name of 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene (CID 177412362) is 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene.
What is the SMILES notation for 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene?
The canonical SMILES for 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene is Cc1cc(C)c(B2c3cc(Cl)c(Cl)cc3B(c3c(C)cc(C)cc3C)c3cc4c(cc32)cc2ccc3cccc5ccc4c2c35)c(C)c1.
What is the InChIKey of 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene?
The InChIKey is NHIRJEPWKIFAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34B2Cl2/c1-23-14-25(3)43(26(4)15-23)45-35-19-32-18-31-11-10-29-8-7-9-30-12-13-33(42(31)41(29)30)34(32)20-36(35)46(38-22-40(48)39(47)21-37(38)45)44-27(5)16-24(2)17-28(44)6/h7-22H,1-6H3.
What are the key properties of 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene?
8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene has a molecular weight of 655.29 g/mol, XLogP of 8.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-5,12-bis(2,4,6-trimethylphenyl)-5,12-diboraheptacyclo[18.6.2.02,15.04,13.06,11.017,27.024,28]octacosa-1(27),2(15),3,6,8,10,13,16,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 177412362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).