3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

C68H48 — CID 58479802

IUPAC3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4c5c(c(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)c6cc7ccccc7cc46)-c4cc6ccccc6c6cccc-5c46)c4ccc(c1)c2c34
InChIInChI=1S/C68H48/c1-67(2,3)46-30-42-20-18-37-22-26-52(50-28-24-44(32-46)58(42)60(37)50)63-55-34-39-12-7-8-13-40(39)35-56(55)64(66-57-36-41-14-9-10-15-48(41)49-16-11-17-54(62(49)57)65(63)66)53-27-23-38-19-21-43-31-47(68(4,5)6)33-45-25-29-51(53)61(38)59(43)45/h7-36H,1-6H3
InChIKeyZUZCAOFORGUGRT-UHFFFAOYSA-N
MW865.13 g/mol
LogP19.67
Rot. Bonds2

About 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (PubChem CID 58479802) has the molecular formula C68H48 and a molecular weight of 865.13 g/mol. Its IUPAC name is 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.

Molecular Properties

Compound Name3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
PubChem CID58479802
Molecular FormulaC68H48
Molecular Weight865.13 g/mol
Exact Mass864.38
IUPAC Name3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4c5c(c(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)c6cc7ccccc7cc46)-c4cc6ccccc6c6cccc-5c46)c4ccc(c1)c2c34
InChIInChI=1S/C68H48/c1-67(2,3)46-30-42-20-18-37-22-26-52(50-28-24-44(32-46)58(42)60(37)50)63-55-34-39-12-7-8-13-40(39)35-56(55)64(66-57-36-41-14-9-10-15-48(41)49-16-11-17-54(62(49)57)65(63)66)53-27-23-38-19-21-43-31-47(68(4,5)6)33-45-25-29-51(53)61(38)59(43)45/h7-36H,1-6H3
InChIKeyZUZCAOFORGUGRT-UHFFFAOYSA-N
XLogP19.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.13
LogP ≤ 519.67
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'}

Analyze 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene with MolForge

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Related Compounds

1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
3,14-di(phenanthren-9-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479839
3,14-dinaphthalen-2-yl-7,10-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479818
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
3-(7-tert-butylpyren-2-yl)-7,12-diphenylbenzo[k]fluoranthene;3-chrysen-6-yl-7,12-diphenylbenzo[k]fluoranthene;3-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene;7,12-diphenyl-3-(7-phenylnaphthalen-2-yl)benzo[k]fluoranthene;7,12-diphenyl-3-[4-(2-phenylphenyl)phenyl]benzo[k]fluoranthene;7,12-diphenyl-3-(6-phenylpyren-1-yl)benzo[k]fluoranthene;3-(10-naphthalen-2-ylanthracen-9-yl)-7,12-diphenylbenzo[k]fluoranthene;3-(6-naphthalen-1-ylnaphthalen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 162154599
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
CID 59629694
benzo[a]pyrene;benzo[k]fluoranthene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 172768379
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479814

Frequently Asked Questions

What is the IUPAC name of 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The IUPAC name of 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (CID 58479802) is 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.
What is the SMILES notation for 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The canonical SMILES for 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is CC(C)(C)c1cc2ccc3ccc(-c4c5c(c(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)c6cc7ccccc7cc46)-c4cc6ccccc6c6cccc-5c46)c4ccc(c1)c2c34.
What is the InChIKey of 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The InChIKey is ZUZCAOFORGUGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48/c1-67(2,3)46-30-42-20-18-37-22-26-52(50-28-24-44(32-46)58(42)60(37)50)63-55-34-39-12-7-8-13-40(39)35-56(55)64(66-57-36-41-14-9-10-15-48(41)49-16-11-17-54(62(49)57)65(63)66)53-27-23-38-19-21-43-31-47(68(4,5)6)33-45-25-29-51(53)61(38)59(43)45/h7-36H,1-6H3.
What are the key properties of 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene has a molecular weight of 865.13 g/mol, XLogP of 19.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is sourced from PubChem (CID 58479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).