CID 174041657

C45H13B17O — CID 174041657

IUPAC—
SMILES[B]c1c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3ccc4c(c3)-c3ccccc3C4(C)C)c3c([B])c([B])c([B])c([B])c23)c([B])c2c(oc3c4c([B])c([B])c([B])c([B])c4c([B])c([B])c32)c1[B]
InChIInChI=1S/C45H13B17O/c1-45(2)13-6-4-3-5-11(13)12-9-10(7-8-14(12)45)15-17-19(29(49)38(58)36(56)27(17)47)16(20-18(15)28(48)37(57)39(59)30(20)50)21-26(46)24-25-34(54)31(51)22-23(35(55)41(61)40(60)32(22)52)43(25)63-44(24)42(62)33(21)53/h3-9H,1-2H3
InChIKeyIVVASGWFQFXDTN-UHFFFAOYSA-N
MW753.40 g/mol
LogP-7.82
Rot. Bonds2

About CID 174041657

CID 174041657 (PubChem CID 174041657) has the molecular formula C45H13B17O and a molecular weight of 753.40 g/mol.

Molecular Properties

Compound NameCID 174041657
PubChem CID174041657
Molecular FormulaC45H13B17O
Molecular Weight753.40 g/mol
Exact Mass756.25
IUPAC Name—
SMILES[B]c1c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3ccc4c(c3)-c3ccccc3C4(C)C)c3c([B])c([B])c([B])c([B])c23)c([B])c2c(oc3c4c([B])c([B])c([B])c([B])c4c([B])c([B])c32)c1[B]
InChIInChI=1S/C45H13B17O/c1-45(2)13-6-4-3-5-11(13)12-9-10(7-8-14(12)45)15-17-19(29(49)38(58)36(56)27(17)47)16(20-18(15)28(48)37(57)39(59)30(20)50)21-26(46)24-25-34(54)31(51)22-23(35(55)41(61)40(60)32(22)52)43(25)63-44(24)42(62)33(21)53/h3-9H,1-2H3
InChIKeyIVVASGWFQFXDTN-UHFFFAOYSA-N
XLogP-7.82
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.40
LogP ≤ 5-7.82
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_2', 'substructure': 'N/A'}

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5-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,14-dioxahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
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Frequently Asked Questions

What is the IUPAC name of CID 174041657?
The IUPAC name of CID 174041657 (CID 174041657) is not available.
What is the SMILES notation for CID 174041657?
The canonical SMILES for CID 174041657 is [B]c1c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3ccc4c(c3)-c3ccccc3C4(C)C)c3c([B])c([B])c([B])c([B])c23)c([B])c2c(oc3c4c([B])c([B])c([B])c([B])c4c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174041657?
The InChIKey is IVVASGWFQFXDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H13B17O/c1-45(2)13-6-4-3-5-11(13)12-9-10(7-8-14(12)45)15-17-19(29(49)38(58)36(56)27(17)47)16(20-18(15)28(48)37(57)39(59)30(20)50)21-26(46)24-25-34(54)31(51)22-23(35(55)41(61)40(60)32(22)52)43(25)63-44(24)42(62)33(21)53/h3-9H,1-2H3.
What are the key properties of CID 174041657?
CID 174041657 has a molecular weight of 753.40 g/mol, XLogP of -7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174041657 is sourced from PubChem (CID 174041657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).