8-(9,9-dimethylfluoren-1-yl)-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

C39H29BN2 — CID 149368302

IUPAC8-(9,9-dimethylfluoren-1-yl)-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
SMILESCC1(C)c2ccccc2-c2cccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)c21
InChIInChI=1S/C39H29BN2/c1-39(2)29-18-7-6-16-27(29)28-17-12-23-34(37(28)39)42-33-22-11-9-20-31(33)40-30-19-8-10-21-32(30)41(26-14-4-3-5-15-26)35-24-13-25-36(42)38(35)40/h3-25H,1-2H3
InChIKeyYJHKTEQCPRTXQE-UHFFFAOYSA-N
MW536.49 g/mol
LogP8.08
Rot. Bonds2

About 8-(9,9-dimethylfluoren-1-yl)-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

8-(9,9-dimethylfluoren-1-yl)-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 (PubChem CID 149368302) has the molecular formula C39H29BN2 and a molecular weight of 536.49 g/mol. Its IUPAC name is 8-(9,9-dimethylfluoren-1-yl)-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.

Molecular Properties

Compound Name8-(9,9-dimethylfluoren-1-yl)-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
PubChem CID149368302
Molecular FormulaC39H29BN2
Molecular Weight536.49 g/mol
Exact Mass536.24
IUPAC Name8-(9,9-dimethylfluoren-1-yl)-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
SMILESCC1(C)c2ccccc2-c2cccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)c21
InChIInChI=1S/C39H29BN2/c1-39(2)29-18-7-6-16-27(29)28-17-12-23-34(37(28)39)42-33-22-11-9-20-31(33)40-30-19-8-10-21-32(30)41(26-14-4-3-5-15-26)35-24-13-25-36(42)38(35)40/h3-25H,1-2H3
InChIKeyYJHKTEQCPRTXQE-UHFFFAOYSA-N
XLogP8.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(9,9-dimethylfluoren-1-yl)-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 with MolForge

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Related Compounds

8,14-bis(9,9-dimethylfluoren-2-yl)-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 153317294
9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 162424634
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
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;8-phenyl-14-(2-phenylphenyl)-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 160796704
9,9-dimethyl-13,23-diphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17,19,21,24,26,28(30)-tridecaene
CID 155654497
11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 167515990
5,5,12,12,26,26,33,33-octamethyl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 163585402
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
25-tert-butyl-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 171745350
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
8-phenyl-14-spiro[cyclopentane-1,9'-fluorene]-2'-yl-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 171720742
36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
CID 162423713

Frequently Asked Questions

What is the IUPAC name of 8-(9,9-dimethylfluoren-1-yl)-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?
The IUPAC name of 8-(9,9-dimethylfluoren-1-yl)-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 149368302) is 8-(9,9-dimethylfluoren-1-yl)-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.
What is the SMILES notation for 8-(9,9-dimethylfluoren-1-yl)-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?
The canonical SMILES for 8-(9,9-dimethylfluoren-1-yl)-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 is CC1(C)c2ccccc2-c2cccc(N3c4ccccc4B4c5ccccc5N(c5ccccc5)c5cccc3c54)c21.
What is the InChIKey of 8-(9,9-dimethylfluoren-1-yl)-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?
The InChIKey is YJHKTEQCPRTXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29BN2/c1-39(2)29-18-7-6-16-27(29)28-17-12-23-34(37(28)39)42-33-22-11-9-20-31(33)40-30-19-8-10-21-32(30)41(26-14-4-3-5-15-26)35-24-13-25-36(42)38(35)40/h3-25H,1-2H3.
What are the key properties of 8-(9,9-dimethylfluoren-1-yl)-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?
8-(9,9-dimethylfluoren-1-yl)-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 has a molecular weight of 536.49 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(9,9-dimethylfluoren-1-yl)-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 is sourced from PubChem (CID 149368302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).