10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]

C45H30BNS2 — CID 139189514

IUPAC10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1cc2c3c(c1)-c1ccccc1SB3Sc1ccccc1-2
InChIInChI=1S/C45H30BNS2/c1-27-19-21-40-38(23-27)45(36-15-7-3-11-30(36)31-12-4-8-16-37(31)45)39-24-28(2)20-22-41(39)47(40)29-25-34-32-13-5-9-17-42(32)48-46-44(34)35(26-29)33-14-6-10-18-43(33)49-46/h3-26H,1-2H3
InChIKeyATBNVEJQLZXUGX-UHFFFAOYSA-N
MW659.69 g/mol
LogP11.69
Rot. Bonds1

About 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]

10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene] (PubChem CID 139189514) has the molecular formula C45H30BNS2 and a molecular weight of 659.69 g/mol. Its IUPAC name is 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]
PubChem CID139189514
Molecular FormulaC45H30BNS2
Molecular Weight659.69 g/mol
Exact Mass659.19
IUPAC Name10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1cc2c3c(c1)-c1ccccc1SB3Sc1ccccc1-2
InChIInChI=1S/C45H30BNS2/c1-27-19-21-40-38(23-27)45(36-15-7-3-11-30(36)31-12-4-8-16-37(31)45)39-24-28(2)20-22-41(39)47(40)29-25-34-32-13-5-9-17-42(32)48-46-44(34)35(26-29)33-14-6-10-18-43(33)49-46/h3-26H,1-2H3
InChIKeyATBNVEJQLZXUGX-UHFFFAOYSA-N
XLogP11.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]?
The IUPAC name of 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene] (CID 139189514) is 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene].
What is the SMILES notation for 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]?
The canonical SMILES for 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene] is Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1cc2c3c(c1)-c1ccccc1SB3Sc1ccccc1-2.
What is the InChIKey of 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]?
The InChIKey is ATBNVEJQLZXUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BNS2/c1-27-19-21-40-38(23-27)45(36-15-7-3-11-30(36)31-12-4-8-16-37(31)45)39-24-28(2)20-22-41(39)47(40)29-25-34-32-13-5-9-17-42(32)48-46-44(34)35(26-29)33-14-6-10-18-43(33)49-46/h3-26H,1-2H3.
What are the key properties of 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene]?
10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene] has a molecular weight of 659.69 g/mol, XLogP of 11.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-2,7-dimethylspiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 139189514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).