4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene

C43H37BN2 — CID 169041491

IUPAC4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene
SMILESCC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)c1cccc3c1B2c1cccc2c1N3C1CCCCC21
InChIInChI=1S/C43H37BN2/c1-43(2)38(29-18-8-4-9-19-29)37(28-16-6-3-7-17-28)41-42(43)44-33-24-14-23-32-31-22-12-13-25-34(31)46(40(32)33)36-27-15-26-35(39(36)44)45(41)30-20-10-5-11-21-30/h3-11,14-21,23-24,26-27,31,34H,12-13,22,25H2,1-2H3
InChIKeyKZQSJMMNDZSAMC-UHFFFAOYSA-N
MW592.60 g/mol
LogP9.38
Rot. Bonds3

About 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene

4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene (PubChem CID 169041491) has the molecular formula C43H37BN2 and a molecular weight of 592.60 g/mol. Its IUPAC name is 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene.

Molecular Properties

Compound Name4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene
PubChem CID169041491
Molecular FormulaC43H37BN2
Molecular Weight592.60 g/mol
Exact Mass592.30
IUPAC Name4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene
SMILESCC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)c1cccc3c1B2c1cccc2c1N3C1CCCCC21
InChIInChI=1S/C43H37BN2/c1-43(2)38(29-18-8-4-9-19-29)37(28-16-6-3-7-17-28)41-42(43)44-33-24-14-23-32-31-22-12-13-25-34(31)46(40(32)33)36-27-15-26-35(39(36)44)45(41)30-20-10-5-11-21-30/h3-11,14-21,23-24,26-27,31,34H,12-13,22,25H2,1-2H3
InChIKeyKZQSJMMNDZSAMC-UHFFFAOYSA-N
XLogP9.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene with MolForge

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Related Compounds

3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
CID 168728806
2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
CID 171405944
10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene
CID 174134799
3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene
CID 169041439
cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane
CID 158313749
16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
CID 166015296
3,3-dimethyl-4,5,7-triphenyl-13-thia-7-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,10,12(20),14,16,18-heptaene
CID 174134805
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene
CID 171418526
11-cyclohexyl-8-[4-(9,9-dimethylacridin-10-yl)phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 149496865
11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497305

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene?
The IUPAC name of 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene (CID 169041491) is 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene.
What is the SMILES notation for 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene?
The canonical SMILES for 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene is CC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)c1cccc3c1B2c1cccc2c1N3C1CCCCC21.
What is the InChIKey of 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene?
The InChIKey is KZQSJMMNDZSAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37BN2/c1-43(2)38(29-18-8-4-9-19-29)37(28-16-6-3-7-17-28)41-42(43)44-33-24-14-23-32-31-22-12-13-25-34(31)46(40(32)33)36-27-15-26-35(39(36)44)45(41)30-20-10-5-11-21-30/h3-11,14-21,23-24,26-27,31,34H,12-13,22,25H2,1-2H3.
What are the key properties of 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene?
4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene has a molecular weight of 592.60 g/mol, XLogP of 9.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene is sourced from PubChem (CID 169041491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).