10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C34H19BO2 — CID 123913013

IUPAC10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4ccc5cccc6ccc3c4c56)c3c1B2c1ccccc1O3
InChIInChI=1S/C34H19BO2/c1-3-10-28-26(8-1)35-27-9-2-4-11-29(27)37-34-25(18-19-30(36-28)33(34)35)23-16-14-22-13-12-20-6-5-7-21-15-17-24(23)32(22)31(20)21/h1-19H
InChIKeyYUAFFGYESLMGRQ-UHFFFAOYSA-N
MW470.34 g/mol
LogP6.98
Rot. Bonds1

About 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 123913013) has the molecular formula C34H19BO2 and a molecular weight of 470.34 g/mol. Its IUPAC name is 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID123913013
Molecular FormulaC34H19BO2
Molecular Weight470.34 g/mol
Exact Mass470.15
IUPAC Name10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1ccc(-c3ccc4ccc5cccc6ccc3c4c56)c3c1B2c1ccccc1O3
InChIInChI=1S/C34H19BO2/c1-3-10-28-26(8-1)35-27-9-2-4-11-29(27)37-34-25(18-19-30(36-28)33(34)35)23-16-14-22-13-12-20-6-5-7-21-15-17-24(23)32(22)31(20)21/h1-19H
InChIKeyYUAFFGYESLMGRQ-UHFFFAOYSA-N
XLogP6.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

10-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123411535
10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
CID 123766763
16,22-dioxa-1-boraheptacyclo[15.11.1.02,15.03,12.06,11.021,29.023,28]nonacosa-2(15),3(12),4,6,8,10,13,17,19,21(29),23,25,27-tridecaene
CID 123511899
2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
CID 162733898
1,8-di(pyren-1-yl)pyrene
CID 58915622
[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane
CID 174149035
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine
CID 144879502
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)-9-phenylcarbazole
CID 123843172
5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 160628308
8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-10-carbonitrile
CID 170517020

Frequently Asked Questions

What is the IUPAC name of 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 123913013) is 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)Oc1ccc(-c3ccc4ccc5cccc6ccc3c4c56)c3c1B2c1ccccc1O3.
What is the InChIKey of 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is YUAFFGYESLMGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19BO2/c1-3-10-28-26(8-1)35-27-9-2-4-11-29(27)37-34-25(18-19-30(36-28)33(34)35)23-16-14-22-13-12-20-6-5-7-21-15-17-24(23)32(22)31(20)21/h1-19H.
What are the key properties of 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 470.34 g/mol, XLogP of 6.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 123913013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).