9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]

C69H50 — CID 157368948

IUPAC9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc5c6c(ccc5c4)-c4ccc(-c5ccc7cc(C(C)(C)C)c8cccc9ccc5c7c98)cc4C64c5ccccc5-c5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C69H50/c1-67(2,3)57-35-26-41-20-32-52-46(27-18-40-21-34-56(57)64(41)62(40)52)42-22-29-48-43(36-42)24-33-54-51-30-23-44(37-61(51)69(66(48)54)58-16-9-7-13-49(58)50-14-8-10-17-59(50)69)47-28-25-45-38-60(68(4,5)6)55-15-11-12-39-19-31-53(47)65(45)63(39)55/h7-38H,1-6H3
InChIKeyDEEOFMJKNGAJNZ-UHFFFAOYSA-N
MW879.16 g/mol
LogP18.91
Rot. Bonds2

About 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]

9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene] (PubChem CID 157368948) has the molecular formula C69H50 and a molecular weight of 879.16 g/mol. Its IUPAC name is 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene].

Molecular Properties

Compound Name9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
PubChem CID157368948
Molecular FormulaC69H50
Molecular Weight879.16 g/mol
Exact Mass878.39
IUPAC Name9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc5c6c(ccc5c4)-c4ccc(-c5ccc7cc(C(C)(C)C)c8cccc9ccc5c7c98)cc4C64c5ccccc5-c5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C69H50/c1-67(2,3)57-35-26-41-20-32-52-46(27-18-40-21-34-56(57)64(41)62(40)52)42-22-29-48-43(36-42)24-33-54-51-30-23-44(37-61(51)69(66(48)54)58-16-9-7-13-49(58)50-14-8-10-17-59(50)69)47-28-25-45-38-60(68(4,5)6)55-15-11-12-39-19-31-53(47)65(45)63(39)55/h7-38H,1-6H3
InChIKeyDEEOFMJKNGAJNZ-UHFFFAOYSA-N
XLogP18.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.16
LogP ≤ 518.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
CID 140962092
3-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 166034437
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639
2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
CID 170778750
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
1-[9,10-bis[9,9-bis(4-methylphenyl)fluoren-2-yl]anthracen-2-yl]pyrene
CID 59859297
17'-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
CID 140962446
12-spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126719
7'-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]
CID 140962324
17'-benzo[c]phenanthren-5-ylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]
CID 140962833
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654

Frequently Asked Questions

What is the IUPAC name of 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
The IUPAC name of 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene] (CID 157368948) is 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene].
What is the SMILES notation for 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
The canonical SMILES for 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene] is CC(C)(C)c1ccc2ccc3c(-c4ccc5c6c(ccc5c4)-c4ccc(-c5ccc7cc(C(C)(C)C)c8cccc9ccc5c7c98)cc4C64c5ccccc5-c5ccccc54)ccc4ccc1c2c43.
What is the InChIKey of 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
The InChIKey is DEEOFMJKNGAJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50/c1-67(2,3)57-35-26-41-20-32-52-46(27-18-40-21-34-56(57)64(41)62(40)52)42-22-29-48-43(36-42)24-33-54-51-30-23-44(37-61(51)69(66(48)54)58-16-9-7-13-49(58)50-14-8-10-17-59(50)69)47-28-25-45-38-60(68(4,5)6)55-15-11-12-39-19-31-53(47)65(45)63(39)55/h7-38H,1-6H3.
What are the key properties of 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene] has a molecular weight of 879.16 g/mol, XLogP of 18.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene] is sourced from PubChem (CID 157368948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).