CID 156687680

C62H40 — CID 156687680

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c4cccc5c6c(cc(c7cccc(c1-2)c73)c54)C1(c2ccccc2-c2ccccc21)c1ccccc1-6
InChIInChI=1S/C62H40/c1-60(2,3)35-30-31-43-53(32-35)62(50-27-11-6-18-38(50)39-19-7-12-28-51(39)62)55-34-47-41-21-14-23-44-56(41)46(40-22-15-24-45(57(40)47)59(43)55)33-54-58(44)42-20-8-13-29-52(42)61(54)48-25-9-4-16-36(48)37-17-5-10-26-49(37)61/h4-34H,1-3H3
InChIKeyXLVNXJFHGKEYLK-UHFFFAOYSA-N
MW785.00 g/mol
LogP15.72
Rot. Bonds

About CID 156687680

CID 156687680 (PubChem CID 156687680) has the molecular formula C62H40 and a molecular weight of 785.00 g/mol.

Molecular Properties

Compound NameCID 156687680
PubChem CID156687680
Molecular FormulaC62H40
Molecular Weight785.00 g/mol
Exact Mass784.31
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c4cccc5c6c(cc(c7cccc(c1-2)c73)c54)C1(c2ccccc2-c2ccccc21)c1ccccc1-6
InChIInChI=1S/C62H40/c1-60(2,3)35-30-31-43-53(32-35)62(50-27-11-6-18-38(50)39-19-7-12-28-51(39)62)55-34-47-41-21-14-23-44-56(41)46(40-22-15-24-45(57(40)47)59(43)55)33-54-58(44)42-20-8-13-29-52(42)61(54)48-25-9-4-16-36(48)37-17-5-10-26-49(37)61/h4-34H,1-3H3
InChIKeyXLVNXJFHGKEYLK-UHFFFAOYSA-N
XLogP15.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8'-tert-butyl-25',32'-bis(3,5-ditert-butylphenyl)spiro[fluorene-9,5'-undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6(11),7,9,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene]
CID 123464837
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
CID 174069072
CID 174069072
2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-amine
CID 151739192
spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]
CID 58390351
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
CID 167178435
CID 59181861
CID 59181861
25',32'-bis(4-fluorophenyl)spiro[fluorene-9,5'-undecacyclo[19.17.2.12,13.04,12.06,11.018,39.022,35.024,33.026,31.036,40.017,41]hentetraconta-1(38),2,4(12),6,8,10,13,15,17(41),18(39),19,21(40),22,24,26,28,30,32,34,36-icosaene]
CID 89417299
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
2-N,7-N-diphenyl-2-N,7-N-bis[4-(trifluoromethyl)phenyl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2,7-diamine
CID 126712671

Frequently Asked Questions

What is the IUPAC name of CID 156687680?
The IUPAC name of CID 156687680 (CID 156687680) is not available.
What is the SMILES notation for CID 156687680?
The canonical SMILES for CID 156687680 is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c4cccc5c6c(cc(c7cccc(c1-2)c73)c54)C1(c2ccccc2-c2ccccc21)c1ccccc1-6.
What is the InChIKey of CID 156687680?
The InChIKey is XLVNXJFHGKEYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40/c1-60(2,3)35-30-31-43-53(32-35)62(50-27-11-6-18-38(50)39-19-7-12-28-51(39)62)55-34-47-41-21-14-23-44-56(41)46(40-22-15-24-45(57(40)47)59(43)55)33-54-58(44)42-20-8-13-29-52(42)61(54)48-25-9-4-16-36(48)37-17-5-10-26-49(37)61/h4-34H,1-3H3.
What are the key properties of CID 156687680?
CID 156687680 has a molecular weight of 785.00 g/mol, XLogP of 15.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156687680 is sourced from PubChem (CID 156687680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).