CID 174133972

C55H16B20N4O — CID 174133972

IUPAC—
SMILES[B]c1c([B])c([B])c(N(c2c([B])c([B])c([B])c([B])c2[B])c2c([B])c([B])c(-c3c([B])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c4c(oc5c([B])c([B])c([B])c([B])c54)c3[B])c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C55H16B20N4O/c56-28-23(21-15-16-22(20-14-8-7-13-19(20)21)55-77-53(17-9-3-1-4-10-17)76-54(78-55)18-11-5-2-6-12-18)24-27-31(59)33(61)40(68)47(75)52(27)80-51(24)32(60)25(28)26-29(57)41(69)48(42(70)30(26)58)79(49-43(71)36(64)34(62)37(65)44(49)72)50-45(73)38(66)35(63)39(67)46(50)74/h1-16H
InChIKeyUIQIIRZSCOHIEU-UHFFFAOYSA-N
MW965.00 g/mol
LogP-9.40
Rot. Bonds8

About CID 174133972

CID 174133972 (PubChem CID 174133972) has the molecular formula C55H16B20N4O and a molecular weight of 965.00 g/mol.

Molecular Properties

Compound NameCID 174133972
PubChem CID174133972
Molecular FormulaC55H16B20N4O
Molecular Weight965.00 g/mol
Exact Mass968.32
IUPAC Name—
SMILES[B]c1c([B])c([B])c(N(c2c([B])c([B])c([B])c([B])c2[B])c2c([B])c([B])c(-c3c([B])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c4c(oc5c([B])c([B])c([B])c([B])c54)c3[B])c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C55H16B20N4O/c56-28-23(21-15-16-22(20-14-8-7-13-19(20)21)55-77-53(17-9-3-1-4-10-17)76-54(78-55)18-11-5-2-6-12-18)24-27-31(59)33(61)40(68)47(75)52(27)80-51(24)32(60)25(28)26-29(57)41(69)48(42(70)30(26)58)79(49-43(71)36(64)34(62)37(65)44(49)72)50-45(73)38(66)35(63)39(67)46(50)74/h1-16H
InChIKeyUIQIIRZSCOHIEU-UHFFFAOYSA-N
XLogP-9.40
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500965.00
LogP ≤ 5-9.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174072998
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CID 174134759
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Frequently Asked Questions

What is the IUPAC name of CID 174133972?
The IUPAC name of CID 174133972 (CID 174133972) is not available.
What is the SMILES notation for CID 174133972?
The canonical SMILES for CID 174133972 is [B]c1c([B])c([B])c(N(c2c([B])c([B])c([B])c([B])c2[B])c2c([B])c([B])c(-c3c([B])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c4c(oc5c([B])c([B])c([B])c([B])c54)c3[B])c([B])c2[B])c([B])c1[B].
What is the InChIKey of CID 174133972?
The InChIKey is UIQIIRZSCOHIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H16B20N4O/c56-28-23(21-15-16-22(20-14-8-7-13-19(20)21)55-77-53(17-9-3-1-4-10-17)76-54(78-55)18-11-5-2-6-12-18)24-27-31(59)33(61)40(68)47(75)52(27)80-51(24)32(60)25(28)26-29(57)41(69)48(42(70)30(26)58)79(49-43(71)36(64)34(62)37(65)44(49)72)50-45(73)38(66)35(63)39(67)46(50)74/h1-16H.
What are the key properties of CID 174133972?
CID 174133972 has a molecular weight of 965.00 g/mol, XLogP of -9.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133972 is sourced from PubChem (CID 174133972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).