(1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene

C46H46 — CID 101142973

IUPAC(1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene
SMILESc1ccc2c(c1)ccc1c([C@H]3CCC[C@H]4CC5C[C@H]6CCC[C@@H](c7cccc8c7ccc7ccccc78)[C@@H]6CC5C[C@@H]43)cccc12
InChIInChI=1S/C46H46/c1-3-13-35-29(9-1)21-23-43-37(35)17-7-19-39(43)41-15-5-11-31-25-33-26-32-12-6-16-42(46(32)28-34(33)27-45(31)41)40-20-8-18-38-36-14-4-2-10-30(36)22-24-44(38)40/h1-4,7-10,13-14,17-24,31-34,41-42,45-46H,5-6,11-12,15-16,25-28H2/t31-,32+,33?,34?,41+,42-,45-,46+
InChIKeyAYYKIWANHFTPIQ-AWKKRVDISA-N
MW598.87 g/mol
LogP12.82
Rot. Bonds2

About (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene

(1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene (PubChem CID 101142973) has the molecular formula C46H46 and a molecular weight of 598.87 g/mol. Its IUPAC name is (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene.

Molecular Properties

Compound Name(1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene
PubChem CID101142973
Molecular FormulaC46H46
Molecular Weight598.87 g/mol
Exact Mass598.36
IUPAC Name(1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene
SMILESc1ccc2c(c1)ccc1c([C@H]3CCC[C@H]4CC5C[C@H]6CCC[C@@H](c7cccc8c7ccc7ccccc78)[C@@H]6CC5C[C@@H]43)cccc12
InChIInChI=1S/C46H46/c1-3-13-35-29(9-1)21-23-43-37(35)17-7-19-39(43)41-15-5-11-31-25-33-26-32-12-6-16-42(46(32)28-34(33)27-45(31)41)40-20-8-18-38-36-14-4-2-10-30(36)22-24-44(38)40/h1-4,7-10,13-14,17-24,31-34,41-42,45-46H,5-6,11-12,15-16,25-28H2/t31-,32+,33?,34?,41+,42-,45-,46+
InChIKeyAYYKIWANHFTPIQ-AWKKRVDISA-N
XLogP12.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene?
The IUPAC name of (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene (CID 101142973) is (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene.
What is the SMILES notation for (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene?
The canonical SMILES for (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene is c1ccc2c(c1)ccc1c([C@H]3CCC[C@H]4CC5C[C@H]6CCC[C@@H](c7cccc8c7ccc7ccccc78)[C@@H]6CC5C[C@@H]43)cccc12.
What is the InChIKey of (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene?
The InChIKey is AYYKIWANHFTPIQ-AWKKRVDISA-N. The full InChI is InChI=1S/C46H46/c1-3-13-35-29(9-1)21-23-43-37(35)17-7-19-39(43)41-15-5-11-31-25-33-26-32-12-6-16-42(46(32)28-34(33)27-45(31)41)40-20-8-18-38-36-14-4-2-10-30(36)22-24-44(38)40/h1-4,7-10,13-14,17-24,31-34,41-42,45-46H,5-6,11-12,15-16,25-28H2/t31-,32+,33?,34?,41+,42-,45-,46+.
What are the key properties of (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene?
(1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene has a molecular weight of 598.87 g/mol, XLogP of 12.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6aR,10R,10aR,12aS)-1,10-di(phenanthren-1-yl)-1,2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12,12a-octadecahydrotetracene is sourced from PubChem (CID 101142973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).