15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]

C42H33BN2 — CID 171720664

IUPAC15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)-c2ccccc2C52CCCCC2)cc1
InChIInChI=1S/C42H33BN2/c1-4-15-29(16-5-1)44-37-22-11-10-21-35(37)43-36-28-34-32(31-19-8-9-20-33(31)42(34)25-12-3-13-26-42)27-40(36)45(30-17-6-2-7-18-30)39-24-14-23-38(44)41(39)43/h1-2,4-11,14-24,27-28H,3,12-13,25-26H2
InChIKeyGINSDKAVXPGABC-UHFFFAOYSA-N
MW576.55 g/mol
LogP9.00
Rot. Bonds2

About 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]

15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane] (PubChem CID 171720664) has the molecular formula C42H33BN2 and a molecular weight of 576.55 g/mol. Its IUPAC name is 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane].

Molecular Properties

Compound Name15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]
PubChem CID171720664
Molecular FormulaC42H33BN2
Molecular Weight576.55 g/mol
Exact Mass576.27
IUPAC Name15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)-c2ccccc2C52CCCCC2)cc1
InChIInChI=1S/C42H33BN2/c1-4-15-29(16-5-1)44-37-22-11-10-21-35(37)43-36-28-34-32(31-19-8-9-20-33(31)42(34)25-12-3-13-26-42)27-40(36)45(30-17-6-2-7-18-30)39-24-14-23-38(44)41(39)43/h1-2,4-11,14-24,27-28H,3,12-13,25-26H2
InChIKeyGINSDKAVXPGABC-UHFFFAOYSA-N
XLogP9.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane] with MolForge

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Related Compounds

8-phenyl-14-spiro[cyclohexane-1,9'-fluorene]-3'-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 171720560
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
8,14-di(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 171720592
21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,1'-cyclopentane]
CID 171720444
15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]
CID 171720380
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
CID 171720452
CID 171720452
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
8,14-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
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
CID 171720517
CID 171418616
CID 171418616
CID 171720691
CID 171720691

Frequently Asked Questions

What is the IUPAC name of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]?
The IUPAC name of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane] (CID 171720664) is 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane].
What is the SMILES notation for 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]?
The canonical SMILES for 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane] is c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)-c2ccccc2C52CCCCC2)cc1.
What is the InChIKey of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]?
The InChIKey is GINSDKAVXPGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BN2/c1-4-15-29(16-5-1)44-37-22-11-10-21-35(37)43-36-28-34-32(31-19-8-9-20-33(31)42(34)25-12-3-13-26-42)27-40(36)45(30-17-6-2-7-18-30)39-24-14-23-38(44)41(39)43/h1-2,4-11,14-24,27-28H,3,12-13,25-26H2.
What are the key properties of 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]?
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane] has a molecular weight of 576.55 g/mol, XLogP of 9.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane] is sourced from PubChem (CID 171720664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).