3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C102H84BClO2 — CID 161471658

IUPAC3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6ccc7c8ccccc8ccc7c6c5)ccc3-4)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc21.Clc1ccc2ccc3c4ccccc4ccc3c2c1
InChIInChI=1S/C48H36.C36H37BO2.C18H11Cl/c1-47(2)43-12-8-7-11-38(43)39-22-18-33(27-44(39)47)34-19-24-41-40-23-17-32(26-45(40)48(3,4)46(41)28-34)31-14-13-30-16-20-36-35-10-6-5-9-29(35)15-21-37(36)42(30)25-31;1-33(2)29-12-10-9-11-25(29)26-16-13-22(19-30(26)33)23-14-17-27-28-18-15-24(21-32(28)34(3,4)31(27)20-23)37-38-35(5,6)36(7,8)39-37;19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h5-28H,1-4H3;9-21H,1-8H3;1-11H
InChIKeyWDDZHWGZPLWTFD-UHFFFAOYSA-N
MW1388.06 g/mol
LogP27.16
Rot. Bonds4

About 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161471658) has the molecular formula C102H84BClO2 and a molecular weight of 1388.06 g/mol. Its IUPAC name is 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID161471658
Molecular FormulaC102H84BClO2
Molecular Weight1388.06 g/mol
Exact Mass1386.63
IUPAC Name3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6ccc7c8ccccc8ccc7c6c5)ccc3-4)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc21.Clc1ccc2ccc3c4ccccc4ccc3c2c1
InChIInChI=1S/C48H36.C36H37BO2.C18H11Cl/c1-47(2)43-12-8-7-11-38(43)39-22-18-33(27-44(39)47)34-19-24-41-40-23-17-32(26-45(40)48(3,4)46(41)28-34)31-14-13-30-16-20-36-35-10-6-5-9-29(35)15-21-37(36)42(30)25-31;1-33(2)29-12-10-9-11-25(29)26-16-13-22(19-30(26)33)23-14-17-27-28-18-15-24(21-32(28)34(3,4)31(27)20-23)37-38-35(5,6)36(7,8)39-37;19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h5-28H,1-4H3;9-21H,1-8H3;1-11H
InChIKeyWDDZHWGZPLWTFD-UHFFFAOYSA-N
XLogP27.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.06
LogP ≤ 527.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 158681283
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
2-(6-chloro-9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162044595
2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 161045920
3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
CID 123538339
2'-chlorospiro[benzo[a]fluorene-11,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158827379
2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153472163
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157295330
17,17-dimethyl-7-(6-phenanthren-2-ylnaphthalen-2-yl)hexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5(10),6,8,12,14,16(24),18,20,22-dodecaene
CID 123522129
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
CID 58511736

Frequently Asked Questions

What is the IUPAC name of 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161471658) is 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6ccc7c8ccccc8ccc7c6c5)ccc3-4)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3-4)cc21.Clc1ccc2ccc3c4ccccc4ccc3c2c1.
What is the InChIKey of 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WDDZHWGZPLWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36.C36H37BO2.C18H11Cl/c1-47(2)43-12-8-7-11-38(43)39-22-18-33(27-44(39)47)34-19-24-41-40-23-17-32(26-45(40)48(3,4)46(41)28-34)31-14-13-30-16-20-36-35-10-6-5-9-29(35)15-21-37(36)42(30)25-31;1-33(2)29-12-10-9-11-25(29)26-16-13-22(19-30(26)33)23-14-17-27-28-18-15-24(21-32(28)34(3,4)31(27)20-23)37-38-35(5,6)36(7,8)39-37;19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h5-28H,1-4H3;9-21H,1-8H3;1-11H.
What are the key properties of 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1388.06 g/mol, XLogP of 27.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161471658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).