CID 174075069

C50H10B24N2 — CID 174075069

IUPAC—
SMILES[B]c1cc(-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c([B])c4c([B])c([B])c(N(c5ccc(-c6ccccc6)cc5)c5c([B])c([B])c([B])c(-c6c([B])c([B])c7c([B])c([B])c([B])c([B])c7c6[B])c5[B])c([B])c4c32)c([B])c([B])c1[B]
InChIInChI=1S/C50H10B24N2/c51-14-10-15(25(53)38(66)24(14)52)76-47-21-20(29(57)34(62)22(47)23-35(63)41(69)43(71)45(73)48(23)76)33(61)44(72)50(37(21)65)75(13-8-6-12(7-9-13)11-4-2-1-3-5-11)49-36(64)19(32(60)42(70)46(49)74)17-26(54)16-18(28(56)27(17)55)31(59)40(68)39(67)30(16)58/h1-10H
InChIKeyIWQLMSPIKWXDBQ-UHFFFAOYSA-N
MW898.13 g/mol
LogP-15.05
Rot. Bonds6

About CID 174075069

CID 174075069 (PubChem CID 174075069) has the molecular formula C50H10B24N2 and a molecular weight of 898.13 g/mol.

Molecular Properties

Compound NameCID 174075069
PubChem CID174075069
Molecular FormulaC50H10B24N2
Molecular Weight898.13 g/mol
Exact Mass902.31
IUPAC Name—
SMILES[B]c1cc(-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c([B])c4c([B])c([B])c(N(c5ccc(-c6ccccc6)cc5)c5c([B])c([B])c([B])c(-c6c([B])c([B])c7c([B])c([B])c([B])c([B])c7c6[B])c5[B])c([B])c4c32)c([B])c([B])c1[B]
InChIInChI=1S/C50H10B24N2/c51-14-10-15(25(53)38(66)24(14)52)76-47-21-20(29(57)34(62)22(47)23-35(63)41(69)43(71)45(73)48(23)76)33(61)44(72)50(37(21)65)75(13-8-6-12(7-9-13)11-4-2-1-3-5-11)49-36(64)19(32(60)42(70)46(49)74)17-26(54)16-18(28(56)27(17)55)31(59)40(68)39(67)30(16)58/h1-10H
InChIKeyIWQLMSPIKWXDBQ-UHFFFAOYSA-N
XLogP-15.05
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500898.13
LogP ≤ 5-15.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174134757
CID 174134757
CID 174096011
CID 174096011
CID 174246166
CID 174246166
CID 174095973
CID 174095973
CID 174095785
CID 174095785
CID 174103835
CID 174103835
CID 174096001
CID 174096001
CID 174096689
CID 174096689
CID 174096468
CID 174096468
CID 174096536
CID 174096536
CID 174095915
CID 174095915
1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 89266505

Frequently Asked Questions

What is the IUPAC name of CID 174075069?
The IUPAC name of CID 174075069 (CID 174075069) is not available.
What is the SMILES notation for CID 174075069?
The canonical SMILES for CID 174075069 is [B]c1cc(-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c([B])c4c([B])c([B])c(N(c5ccc(-c6ccccc6)cc5)c5c([B])c([B])c([B])c(-c6c([B])c([B])c7c([B])c([B])c([B])c([B])c7c6[B])c5[B])c([B])c4c32)c([B])c([B])c1[B].
What is the InChIKey of CID 174075069?
The InChIKey is IWQLMSPIKWXDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H10B24N2/c51-14-10-15(25(53)38(66)24(14)52)76-47-21-20(29(57)34(62)22(47)23-35(63)41(69)43(71)45(73)48(23)76)33(61)44(72)50(37(21)65)75(13-8-6-12(7-9-13)11-4-2-1-3-5-11)49-36(64)19(32(60)42(70)46(49)74)17-26(54)16-18(28(56)27(17)55)31(59)40(68)39(67)30(16)58/h1-10H.
What are the key properties of CID 174075069?
CID 174075069 has a molecular weight of 898.13 g/mol, XLogP of -15.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075069 is sourced from PubChem (CID 174075069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).