CID 174069998

C62H6B35N — CID 174069998

IUPAC—
SMILES[B]c1cc2c(-c3c([B])cc(N(c4cc([B])c(-c5c([B])cc(-c6c([B])c([B])c([B])c7c([B])c([B])c([B])c([B])c67)c([B])c5[B])c([B])c4[B])c4c([B])cc(-c5c([B])c6c([B])c([B])c([B])c([B])c6c6c([B])c([B])c([B])c([B])c56)c([B])c4[B])cc3[B])c([B])c3c([B])c([B])c([B])c([B])c3c2c([B])c1[B]
InChIInChI=1S/C62H6B35N/c63-11-1-7(2-12(64)22(11)18-8-3-15(67)35(71)39(75)19(8)26-30(37(18)73)48(84)58(94)54(90)44(26)80)98(62-16(68)5-10(34(70)61(62)97)20-25-28(46(82)56(92)53(89)43(25)79)29-31(38(20)74)49(85)59(95)57(93)47(29)83)17-6-14(66)24(42(78)36(17)72)23-13(65)4-9(33(69)41(23)77)21-27-32(50(86)52(88)40(21)76)51(87)60(96)55(91)45(27)81/h1-6H
InChIKeyYUGXYDGOUFRGJI-UHFFFAOYSA-N
MW1143.16 g/mol
LogP-24.63
Rot. Bonds7

About CID 174069998

CID 174069998 (PubChem CID 174069998) has the molecular formula C62H6B35N and a molecular weight of 1143.16 g/mol.

Molecular Properties

Compound NameCID 174069998
PubChem CID174069998
Molecular FormulaC62H6B35N
Molecular Weight1143.16 g/mol
Exact Mass1149.38
IUPAC Name—
SMILES[B]c1cc2c(-c3c([B])cc(N(c4cc([B])c(-c5c([B])cc(-c6c([B])c([B])c([B])c7c([B])c([B])c([B])c([B])c67)c([B])c5[B])c([B])c4[B])c4c([B])cc(-c5c([B])c6c([B])c([B])c([B])c([B])c6c6c([B])c([B])c([B])c([B])c56)c([B])c4[B])cc3[B])c([B])c3c([B])c([B])c([B])c([B])c3c2c([B])c1[B]
InChIInChI=1S/C62H6B35N/c63-11-1-7(2-12(64)22(11)18-8-3-15(67)35(71)39(75)19(8)26-30(37(18)73)48(84)58(94)54(90)44(26)80)98(62-16(68)5-10(34(70)61(62)97)20-25-28(46(82)56(92)53(89)43(25)79)29-31(38(20)74)49(85)59(95)57(93)47(29)83)17-6-14(66)24(42(78)36(17)72)23-13(65)4-9(33(69)41(23)77)21-27-32(50(86)52(88)40(21)76)51(87)60(96)55(91)45(27)81/h1-6H
InChIKeyYUGXYDGOUFRGJI-UHFFFAOYSA-N
XLogP-24.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms98
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001143.16
LogP ≤ 5-24.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174028657
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CID 174045284
CID 174045284
CID 177209576
CID 177209576
CID 166084787
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CID 174075050
CID 174075050
CID 174089410
CID 174089410
CID 174245382
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CID 174073037

Frequently Asked Questions

What is the IUPAC name of CID 174069998?
The IUPAC name of CID 174069998 (CID 174069998) is not available.
What is the SMILES notation for CID 174069998?
The canonical SMILES for CID 174069998 is [B]c1cc2c(-c3c([B])cc(N(c4cc([B])c(-c5c([B])cc(-c6c([B])c([B])c([B])c7c([B])c([B])c([B])c([B])c67)c([B])c5[B])c([B])c4[B])c4c([B])cc(-c5c([B])c6c([B])c([B])c([B])c([B])c6c6c([B])c([B])c([B])c([B])c56)c([B])c4[B])cc3[B])c([B])c3c([B])c([B])c([B])c([B])c3c2c([B])c1[B].
What is the InChIKey of CID 174069998?
The InChIKey is YUGXYDGOUFRGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H6B35N/c63-11-1-7(2-12(64)22(11)18-8-3-15(67)35(71)39(75)19(8)26-30(37(18)73)48(84)58(94)54(90)44(26)80)98(62-16(68)5-10(34(70)61(62)97)20-25-28(46(82)56(92)53(89)43(25)79)29-31(38(20)74)49(85)59(95)57(93)47(29)83)17-6-14(66)24(42(78)36(17)72)23-13(65)4-9(33(69)41(23)77)21-27-32(50(86)52(88)40(21)76)51(87)60(96)55(91)45(27)81/h1-6H.
What are the key properties of CID 174069998?
CID 174069998 has a molecular weight of 1143.16 g/mol, XLogP of -24.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069998 is sourced from PubChem (CID 174069998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).