11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]

C49H30BN — CID 166566779

IUPAC11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]
SMILESc1ccc(-c2c(-c3ccccc3)n3c4c(c5ccccc5cc24)B2c4ccccc4C4(c5ccccc5-c5ccccc54)c4cccc-3c42)cc1
InChIInChI=1S/C49H30BN/c1-3-16-31(17-4-1)44-37-30-33-20-7-8-21-34(33)45-48(37)51(47(44)32-18-5-2-6-19-32)43-29-15-27-41-46(43)50(45)42-28-14-13-26-40(42)49(41)38-24-11-9-22-35(38)36-23-10-12-25-39(36)49/h1-30H
InChIKeyTZNUWHAFWHOKIB-UHFFFAOYSA-N
MW643.60 g/mol
LogP9.62
Rot. Bonds2

About 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]

11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene] (PubChem CID 166566779) has the molecular formula C49H30BN and a molecular weight of 643.60 g/mol. Its IUPAC name is 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene].

Molecular Properties

Compound Name11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]
PubChem CID166566779
Molecular FormulaC49H30BN
Molecular Weight643.60 g/mol
Exact Mass643.25
IUPAC Name11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]
SMILESc1ccc(-c2c(-c3ccccc3)n3c4c(c5ccccc5cc24)B2c4ccccc4C4(c5ccccc5-c5ccccc54)c4cccc-3c42)cc1
InChIInChI=1S/C49H30BN/c1-3-16-31(17-4-1)44-37-30-33-20-7-8-21-34(33)45-48(37)51(47(44)32-18-5-2-6-19-32)43-29-15-27-41-46(43)50(45)42-28-14-13-26-40(42)49(41)38-24-11-9-22-35(38)36-23-10-12-25-39(36)49/h1-30H
InChIKeyTZNUWHAFWHOKIB-UHFFFAOYSA-N
XLogP9.62
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.60
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene
CID 170778521
9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289585
23,24-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289572
23,24-bis(4-tert-butylphenyl)-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289696
9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289458
2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289402
2',7'-dimethyl-23,24-diphenyl-9,14-di(propan-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289523
26-methyl-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289793
9,14-ditert-butyl-23-(4-tert-butylphenyl)-24-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
CID 177289660
21,24-dimethyl-10,11-diphenylspiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18(29),19,21,23,25,27-tridecaene-17,9'-fluorene]
CID 177289460
9-(3'-anthracen-1-ylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4-yl)carbazole
CID 155767191
9,14-dicyclopentyl-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26,28,30-pentadecaene-17,9'-fluorene]
CID 177289517

Frequently Asked Questions

What is the IUPAC name of 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]?
The IUPAC name of 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene] (CID 166566779) is 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene].
What is the SMILES notation for 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]?
The canonical SMILES for 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene] is c1ccc(-c2c(-c3ccccc3)n3c4c(c5ccccc5cc24)B2c4ccccc4C4(c5ccccc5-c5ccccc54)c4cccc-3c42)cc1.
What is the InChIKey of 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]?
The InChIKey is TZNUWHAFWHOKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30BN/c1-3-16-31(17-4-1)44-37-30-33-20-7-8-21-34(33)45-48(37)51(47(44)32-18-5-2-6-19-32)43-29-15-27-41-46(43)50(45)42-28-14-13-26-40(42)49(41)38-24-11-9-22-35(38)36-23-10-12-25-39(36)49/h1-30H.
What are the key properties of 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene]?
11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene] has a molecular weight of 643.60 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-diphenylspiro[13-aza-1-boraheptacyclo[12.11.1.12,10.03,8.018,26.020,25.013,27]heptacosa-2(27),3,5,7,9,11,14,16,18(26),20,22,24-dodecaene-19,9'-fluorene] is sourced from PubChem (CID 166566779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).