CID 174100232

C49HB29 — CID 174100232

IUPAC—
SMILES[B]C1=C([B])C(c2c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c5c([B])c([B])c2c3c45)C([B])=C1c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c2[B])c([B])c1[B]
InChIInChI=1S/C49HB29/c50-21-15(7-5-1-3-11(29(58)23(5)52)41(70)47(76)43(72)13(3)33(62)31(60)9(1)27(56)25(7)54)35(64)36(65)17(21)19-37(66)39(68)20(40(69)38(19)67)18-22(51)16(45(74)49(78)46(18)75)8-6-2-4-12(30(59)24(6)53)42(71)48(77)44(73)14(4)34(63)32(61)10(2)28(57)26(8)55/h15H
InChIKeyINHPPAPZPQCREX-UHFFFAOYSA-N
MW903.10 g/mol
LogP-19.32
Rot. Bonds4

About CID 174100232

CID 174100232 (PubChem CID 174100232) has the molecular formula C49HB29 and a molecular weight of 903.10 g/mol.

Molecular Properties

Compound NameCID 174100232
PubChem CID174100232
Molecular FormulaC49HB29
Molecular Weight903.10 g/mol
Exact Mass908.28
IUPAC Name—
SMILES[B]C1=C([B])C(c2c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c5c([B])c([B])c2c3c45)C([B])=C1c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c2[B])c([B])c1[B]
InChIInChI=1S/C49HB29/c50-21-15(7-5-1-3-11(29(58)23(5)52)41(70)47(76)43(72)13(3)33(62)31(60)9(1)27(56)25(7)54)35(64)36(65)17(21)19-37(66)39(68)20(40(69)38(19)67)18-22(51)16(45(74)49(78)46(18)75)8-6-2-4-12(30(59)24(6)53)42(71)48(77)44(73)14(4)34(63)32(61)10(2)28(57)26(8)55/h15H
InChIKeyINHPPAPZPQCREX-UHFFFAOYSA-N
XLogP-19.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500903.10
LogP ≤ 5-19.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of CID 174100232?
The IUPAC name of CID 174100232 (CID 174100232) is not available.
What is the SMILES notation for CID 174100232?
The canonical SMILES for CID 174100232 is [B]C1=C([B])C(c2c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c5c([B])c([B])c2c3c45)C([B])=C1c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c2[B])c([B])c1[B].
What is the InChIKey of CID 174100232?
The InChIKey is INHPPAPZPQCREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49HB29/c50-21-15(7-5-1-3-11(29(58)23(5)52)41(70)47(76)43(72)13(3)33(62)31(60)9(1)27(56)25(7)54)35(64)36(65)17(21)19-37(66)39(68)20(40(69)38(19)67)18-22(51)16(45(74)49(78)46(18)75)8-6-2-4-12(30(59)24(6)53)42(71)48(77)44(73)14(4)34(63)32(61)10(2)28(57)26(8)55/h15H.
What are the key properties of CID 174100232?
CID 174100232 has a molecular weight of 903.10 g/mol, XLogP of -19.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100232 is sourced from PubChem (CID 174100232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).