CID 174015478

C61H68BN2S — CID 174015478

IUPAC—
SMILESCc1cc(-c2c(Nc3ccc4c(c3)C(C)(C)CCC4(C)C)ccc3c2sc2ccccc23)c2c(c1)N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)C(C)(C)CCC3(C)C
InChIInChI=1S/C61H68BN2S/c1-36-30-41(53-49(23-20-40-39-16-14-15-17-52(39)65-55(40)53)63-37-18-21-42-44(32-37)58(6,7)26-24-56(42,2)3)54-51(31-36)64(38-19-22-43-45(33-38)59(8,9)27-25-57(43,4)5)50-35-47-46(34-48(50)62-54)60(10,11)28-29-61(47,12)13/h14-23,30-35,63H,24-29H2,1-13H3
InChIKeyBNRXXHSSZFXMPV-UHFFFAOYSA-N
MW872.11 g/mol
LogP16.26
Rot. Bonds4

About CID 174015478

CID 174015478 (PubChem CID 174015478) has the molecular formula C61H68BN2S and a molecular weight of 872.11 g/mol.

Molecular Properties

Compound NameCID 174015478
PubChem CID174015478
Molecular FormulaC61H68BN2S
Molecular Weight872.11 g/mol
Exact Mass871.52
IUPAC Name—
SMILESCc1cc(-c2c(Nc3ccc4c(c3)C(C)(C)CCC4(C)C)ccc3c2sc2ccccc23)c2c(c1)N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)C(C)(C)CCC3(C)C
InChIInChI=1S/C61H68BN2S/c1-36-30-41(53-49(23-20-40-39-16-14-15-17-52(39)65-55(40)53)63-37-18-21-42-44(32-37)58(6,7)26-24-56(42,2)3)54-51(31-36)64(38-19-22-43-45(33-38)59(8,9)27-25-57(43,4)5)50-35-47-46(34-48(50)62-54)60(10,11)28-29-61(47,12)13/h14-23,30-35,63H,24-29H2,1-13H3
InChIKeyBNRXXHSSZFXMPV-UHFFFAOYSA-N
XLogP16.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.11
LogP ≤ 516.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174017078
CID 174017078
CID 174152046
CID 174152046
CID 174015783
CID 174015783
CID 174113421
CID 174113421
CID 174014523
CID 174014523
CID 174018064
CID 174018064
CID 174015380
CID 174015380
11-(4-tert-butyldibenzothiophen-2-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
CID 167393119
CID 174132991
CID 174132991
CID 174015734
CID 174015734
CID 174017395
CID 174017395
11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
CID 167394309

Frequently Asked Questions

What is the IUPAC name of CID 174015478?
The IUPAC name of CID 174015478 (CID 174015478) is not available.
What is the SMILES notation for CID 174015478?
The canonical SMILES for CID 174015478 is Cc1cc(-c2c(Nc3ccc4c(c3)C(C)(C)CCC4(C)C)ccc3c2sc2ccccc23)c2c(c1)N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)C(C)(C)CCC3(C)C.
What is the InChIKey of CID 174015478?
The InChIKey is BNRXXHSSZFXMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68BN2S/c1-36-30-41(53-49(23-20-40-39-16-14-15-17-52(39)65-55(40)53)63-37-18-21-42-44(32-37)58(6,7)26-24-56(42,2)3)54-51(31-36)64(38-19-22-43-45(33-38)59(8,9)27-25-57(43,4)5)50-35-47-46(34-48(50)62-54)60(10,11)28-29-61(47,12)13/h14-23,30-35,63H,24-29H2,1-13H3.
What are the key properties of CID 174015478?
CID 174015478 has a molecular weight of 872.11 g/mol, XLogP of 16.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174015478 is sourced from PubChem (CID 174015478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).