6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C35H32BN3O2 — CID 159271231

IUPAC6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1cc(-c2ccccc2)nc2c1Oc1ccnc3c1B2c1nc(-c2ccccc2)cc(C(C)(C)C)c1O3
InChIInChI=1S/C35H32BN3O2/c1-34(2,3)23-19-25(21-13-9-7-10-14-21)38-31-29(23)40-27-17-18-37-33-28(27)36(31)32-30(41-33)24(35(4,5)6)20-26(39-32)22-15-11-8-12-16-22/h7-20H,1-6H3
InChIKeyOCIPVOABNTZWQZ-UHFFFAOYSA-N
MW537.47 g/mol
LogP6.53
Rot. Bonds2

About 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 159271231) has the molecular formula C35H32BN3O2 and a molecular weight of 537.47 g/mol. Its IUPAC name is 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID159271231
Molecular FormulaC35H32BN3O2
Molecular Weight537.47 g/mol
Exact Mass537.26
IUPAC Name6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1cc(-c2ccccc2)nc2c1Oc1ccnc3c1B2c1nc(-c2ccccc2)cc(C(C)(C)C)c1O3
InChIInChI=1S/C35H32BN3O2/c1-34(2,3)23-19-25(21-13-9-7-10-14-21)38-31-29(23)40-27-17-18-37-33-28(27)36(31)32-30(41-33)24(35(4,5)6)20-26(39-32)22-15-11-8-12-16-22/h7-20H,1-6H3
InChIKeyOCIPVOABNTZWQZ-UHFFFAOYSA-N
XLogP6.53
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

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CID 140710315
2-tert-butyl-4,6-diphenylpyrimidine
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4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine
CID 140947895
4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 168853200
4-(4-tert-butylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 132609554
[4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]phenyl]-triphenylsilane
CID 169051673
4-tert-butyl-7-methoxy-2-phenylquinoline
CID 59716951
[3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]phenyl]-triphenylsilane
CID 169051714
2-phenyl-6-pyridin-2-yl-4-(trifluoromethyl)pyridine
CID 135069582
5,5,8,8,22,22,25,25-octamethyl-12,18-dioxa-14-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
CID 163651897
2-(16-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-6-yl)pyridine
CID 144879530

Frequently Asked Questions

What is the IUPAC name of 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 159271231) is 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccccc2)nc2c1Oc1ccnc3c1B2c1nc(-c2ccccc2)cc(C(C)(C)C)c1O3.
What is the InChIKey of 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is OCIPVOABNTZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2/c1-34(2,3)23-19-25(21-13-9-7-10-14-21)38-31-29(23)40-27-17-18-37-33-28(27)36(31)32-30(41-33)24(35(4,5)6)20-26(39-32)22-15-11-8-12-16-22/h7-20H,1-6H3.
What are the key properties of 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 537.47 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-ditert-butyl-4,18-diphenyl-8,14-dioxa-3,10,19-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 159271231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).