4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen

C70H77BBr2N4O2 — CID 158774528

IUPAC4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen
SMILESBrc1ccc2c(c1)C13CCCC1(CCC3)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(-c2ccc3c(c2)C24CCCC2(CCC4)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2-3)cc1.CC(C)(C)c1ccc(B(O)O)cc1.N#N.N#N
InChIInChI=1S/C40H44.C20H18Br2.C10H15BO2.2N2/c1-37(2,3)31-15-9-27(10-16-31)29-13-19-33-34-20-14-30(28-11-17-32(18-12-28)38(4,5)6)26-36(34)40-23-7-21-39(40,22-8-24-40)35(33)25-29;21-13-3-5-15-16-6-4-14(22)12-18(16)20-8-1-7-19(20,9-2-10-20)17(15)11-13;1-10(2,3)8-4-6-9(7-5-8)11(12)13;2*1-2/h9-20,25-26H,7-8,21-24H2,1-6H3;3-6,11-12H,1-2,7-10H2;4-7,12-13H,1-3H3;;
InChIKeyIQHPNPOUPPSSLF-UHFFFAOYSA-N
MW1177.03 g/mol
LogP18.60
Rot. Bonds3

About 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen

4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen (PubChem CID 158774528) has the molecular formula C70H77BBr2N4O2 and a molecular weight of 1177.03 g/mol. Its IUPAC name is 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen.

Molecular Properties

Compound Name4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen
PubChem CID158774528
Molecular FormulaC70H77BBr2N4O2
Molecular Weight1177.03 g/mol
Exact Mass1174.45
IUPAC Name4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen
SMILESBrc1ccc2c(c1)C13CCCC1(CCC3)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(-c2ccc3c(c2)C24CCCC2(CCC4)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2-3)cc1.CC(C)(C)c1ccc(B(O)O)cc1.N#N.N#N
InChIInChI=1S/C40H44.C20H18Br2.C10H15BO2.2N2/c1-37(2,3)31-15-9-27(10-16-31)29-13-19-33-34-20-14-30(28-11-17-32(18-12-28)38(4,5)6)26-36(34)40-23-7-21-39(40,22-8-24-40)35(33)25-29;21-13-3-5-15-16-6-4-14(22)12-18(16)20-8-1-7-19(20,9-2-10-20)17(15)11-13;1-10(2,3)8-4-6-9(7-5-8)11(12)13;2*1-2/h9-20,25-26H,7-8,21-24H2,1-6H3;3-6,11-12H,1-2,7-10H2;4-7,12-13H,1-3H3;;
InChIKeyIQHPNPOUPPSSLF-UHFFFAOYSA-N
XLogP18.60
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.03
LogP ≤ 518.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen?
The IUPAC name of 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen (CID 158774528) is 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen.
What is the SMILES notation for 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen?
The canonical SMILES for 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen is Brc1ccc2c(c1)C13CCCC1(CCC3)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(-c2ccc3c(c2)C24CCCC2(CCC4)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2-3)cc1.CC(C)(C)c1ccc(B(O)O)cc1.N#N.N#N.
What is the InChIKey of 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen?
The InChIKey is IQHPNPOUPPSSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44.C20H18Br2.C10H15BO2.2N2/c1-37(2,3)31-15-9-27(10-16-31)29-13-19-33-34-20-14-30(28-11-17-32(18-12-28)38(4,5)6)26-36(34)40-23-7-21-39(40,22-8-24-40)35(33)25-29;21-13-3-5-15-16-6-4-14(22)12-18(16)20-8-1-7-19(20,9-2-10-20)17(15)11-13;1-10(2,3)8-4-6-9(7-5-8)11(12)13;2*1-2/h9-20,25-26H,7-8,21-24H2,1-6H3;3-6,11-12H,1-2,7-10H2;4-7,12-13H,1-3H3;;.
What are the key properties of 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen?
4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen has a molecular weight of 1177.03 g/mol, XLogP of 18.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(4-tert-butylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;(4-tert-butylphenyl)boronic acid;4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;molecular nitrogen is sourced from PubChem (CID 158774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).