12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C62H44B2 — CID 170683811

IUPAC12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCC(C)c1cc(B2c3cc4ccccc4cc3-c3cc4ccccc4cc32)c2ccc3c(C(C)C)cc(B4c5cc6ccccc6cc5-c5cc6ccccc6cc54)c4ccc1c2c43
InChIInChI=1S/C62H44B2/c1-35(2)49-33-59(63-55-29-41-17-9-5-13-37(41)25-51(55)52-26-38-14-6-10-18-42(38)30-56(52)63)47-24-22-46-50(36(3)4)34-60(48-23-21-45(49)61(47)62(46)48)64-57-31-43-19-11-7-15-39(43)27-53(57)54-28-40-16-8-12-20-44(40)32-58(54)64/h5-36H,1-4H3
InChIKeyUBAXMLBSAQYCMO-UHFFFAOYSA-N
MW810.66 g/mol
LogP12.44
Rot. Bonds4

About 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 170683811) has the molecular formula C62H44B2 and a molecular weight of 810.66 g/mol. Its IUPAC name is 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID170683811
Molecular FormulaC62H44B2
Molecular Weight810.66 g/mol
Exact Mass810.36
IUPAC Name12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCC(C)c1cc(B2c3cc4ccccc4cc3-c3cc4ccccc4cc32)c2ccc3c(C(C)C)cc(B4c5cc6ccccc6cc5-c5cc6ccccc6cc54)c4ccc1c2c43
InChIInChI=1S/C62H44B2/c1-35(2)49-33-59(63-55-29-41-17-9-5-13-37(41)25-51(55)52-26-38-14-6-10-18-42(38)30-56(52)63)47-24-22-46-50(36(3)4)34-60(48-23-21-45(49)61(47)62(46)48)64-57-31-43-19-11-7-15-39(43)27-53(57)54-28-40-16-8-12-20-44(40)32-58(54)64/h5-36H,1-4H3
InChIKeyUBAXMLBSAQYCMO-UHFFFAOYSA-N
XLogP12.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.66
LogP ≤ 512.44
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_3', 'substructure': 'N/A'}

Analyze 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole
CID 170683900
5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine
CID 170683802
3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 169288284
9-phenyl-16,18-di(propan-2-yl)-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1,3,5,7,10,12(22),13,15(23),16,18,20-undecaene
CID 162733926
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
4,9-di(propan-2-yl)pyrene
CID 145027852
3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene
CID 123503516
di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane
CID 168795596
di(anthracen-9-yl)-[6-di(anthracen-9-yl)boranyl-3,8-di(propan-2-yl)pyren-1-yl]borane
CID 168795531
6-propan-2-ylbenzo[a]anthracene
CID 90474215
2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine
CID 90293484
37-phenyl-17,45-di(propan-2-yl)tridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
CID 123336715

Frequently Asked Questions

What is the IUPAC name of 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 170683811) is 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CC(C)c1cc(B2c3cc4ccccc4cc3-c3cc4ccccc4cc32)c2ccc3c(C(C)C)cc(B4c5cc6ccccc6cc5-c5cc6ccccc6cc54)c4ccc1c2c43.
What is the InChIKey of 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is UBAXMLBSAQYCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44B2/c1-35(2)49-33-59(63-55-29-41-17-9-5-13-37(41)25-51(55)52-26-38-14-6-10-18-42(38)30-56(52)63)47-24-22-46-50(36(3)4)34-60(48-23-21-45(49)61(47)62(46)48)64-57-31-43-19-11-7-15-39(43)27-53(57)54-28-40-16-8-12-20-44(40)32-58(54)64/h5-36H,1-4H3.
What are the key properties of 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 810.66 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 170683811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).