CID 59181861

C54H40 — CID 59181861

IUPAC—
SMILESCC(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c4c(cccc4c1-2)C1(c2ccccc2-c2ccccc21)c1cc(C(C)C)ccc1-3
InChIInChI=1S/C54H40/c1-31(2)33-24-26-39-42-30-50-51(40-27-25-34(32(3)4)29-49(40)54(50)45-21-11-7-16-37(45)38-17-8-12-22-46(38)54)41-18-13-23-47(52(41)42)53(48(39)28-33)43-19-9-5-14-35(43)36-15-6-10-20-44(36)53/h5-32H,1-4H3
InChIKeyRXUSERRUSBTNSN-UHFFFAOYSA-N
MW688.91 g/mol
LogP13.77
Rot. Bonds2

About CID 59181861

CID 59181861 (PubChem CID 59181861) has the molecular formula C54H40 and a molecular weight of 688.91 g/mol.

Molecular Properties

Compound NameCID 59181861
PubChem CID59181861
Molecular FormulaC54H40
Molecular Weight688.91 g/mol
Exact Mass688.31
IUPAC Name—
SMILESCC(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c4c(cccc4c1-2)C1(c2ccccc2-c2ccccc21)c1cc(C(C)C)ccc1-3
InChIInChI=1S/C54H40/c1-31(2)33-24-26-39-42-30-50-51(40-27-25-34(32(3)4)29-49(40)54(50)45-21-11-7-16-37(45)38-17-8-12-22-46(38)54)41-18-13-23-47(52(41)42)53(48(39)28-33)43-19-9-5-14-35(43)36-15-6-10-20-44(36)53/h5-32H,1-4H3
InChIKeyRXUSERRUSBTNSN-UHFFFAOYSA-N
XLogP13.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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
2,4-dinaphthalen-1-yl-6-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-yl-1,3,5-triazine
CID 134528161
CID 156687680
CID 156687680
1',3-di(propan-2-yl)-9,9'-spirobi[fluorene];1,6-di(propan-2-yl)-9,9'-spirobi[fluorene];1',8'-di(propan-2-yl)-9,9'-spirobi[fluorene];2,6-di(propan-2-yl)-9,9'-spirobi[fluorene];2',7'-di(propan-2-yl)-9,9'-spirobi[fluorene];3,3'-di(propan-2-yl)-9,9'-spirobi[fluorene];3,6-di(propan-2-yl)-9,9'-spirobi[fluorene]
CID 159493232
5-N,5-N,18-N,18-N,8,8,21,21-octakis-phenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182752
N-phenyl-N-(4-phenylphenyl)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-amine
CID 126712785
2-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-yldibenzothiophene
CID 126712871
1-(2,2-diphenylethyl)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 145276570
9-(4-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-ylphenyl)carbazole
CID 134528123
16'-phenanthren-2-ylspiro[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(18),14,16,19,21-undecaene]
CID 58390378
7'-(2,6-dimethylphenyl)spiro[fluorene-9,24'-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2(11),3,5,7,9,12,14,16(27),17(25),18,20,22-tridecaene]
CID 123869448
16'-phenanthren-1-ylspiro[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(18),14,16,19,21-undecaene]
CID 58390390

Frequently Asked Questions

What is the IUPAC name of CID 59181861?
The IUPAC name of CID 59181861 (CID 59181861) is not available.
What is the SMILES notation for CID 59181861?
The canonical SMILES for CID 59181861 is CC(C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3c4c(cccc4c1-2)C1(c2ccccc2-c2ccccc21)c1cc(C(C)C)ccc1-3.
What is the InChIKey of CID 59181861?
The InChIKey is RXUSERRUSBTNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40/c1-31(2)33-24-26-39-42-30-50-51(40-27-25-34(32(3)4)29-49(40)54(50)45-21-11-7-16-37(45)38-17-8-12-22-46(38)54)41-18-13-23-47(52(41)42)53(48(39)28-33)43-19-9-5-14-35(43)36-15-6-10-20-44(36)53/h5-32H,1-4H3.
What are the key properties of CID 59181861?
CID 59181861 has a molecular weight of 688.91 g/mol, XLogP of 13.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59181861 is sourced from PubChem (CID 59181861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).