6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene

C49H38S — CID 130212066

IUPAC6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene
SMILESC/C=C\c1c(C)sc2cc3c4c(ccc3cc12)C(C)(C)c1cc(-c2c3ccccc3c(-c3ccc5c(c3)CCC=C5)c3ccccc23)ccc1-4
InChIInChI=1S/C49H38S/c1-5-12-35-29(2)50-45-28-41-32(26-42(35)45)22-24-43-48(41)40-23-21-34(27-44(40)49(43,3)4)47-38-17-10-8-15-36(38)46(37-16-9-11-18-39(37)47)33-20-19-30-13-6-7-14-31(30)25-33/h5-6,8-13,15-28H,7,14H2,1-4H3/b12-5-
InChIKeyBGYBKVDPOHTVME-XGICHPGQSA-N
MW658.91 g/mol
LogP14.30
Rot. Bonds3

About 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene

6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene (PubChem CID 130212066) has the molecular formula C49H38S and a molecular weight of 658.91 g/mol. Its IUPAC name is 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene.

Molecular Properties

Compound Name6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene
PubChem CID130212066
Molecular FormulaC49H38S
Molecular Weight658.91 g/mol
Exact Mass658.27
IUPAC Name6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene
SMILESC/C=C\c1c(C)sc2cc3c4c(ccc3cc12)C(C)(C)c1cc(-c2c3ccccc3c(-c3ccc5c(c3)CCC=C5)c3ccccc23)ccc1-4
InChIInChI=1S/C49H38S/c1-5-12-35-29(2)50-45-28-41-32(26-42(35)45)22-24-43-48(41)40-23-21-34(27-44(40)49(43,3)4)47-38-17-10-8-15-36(38)46(37-16-9-11-18-39(37)47)33-20-19-30-13-6-7-14-31(30)25-33/h5-6,8-13,15-28H,7,14H2,1-4H3/b12-5-
InChIKeyBGYBKVDPOHTVME-XGICHPGQSA-N
XLogP14.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene with MolForge

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Related Compounds

6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9-dimethyl-22-oxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),17-decaene
CID 163920147
21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene
CID 130212059
6-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130213484
10,10-dimethyl-7-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-5-yl]-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;ethane
CID 145441868
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130213397
6-[10-[7-[(2Z,4Z)-hexa-2,4-dienyl]naphthalen-2-yl]anthracen-9-yl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130212150
9,9,21,21-tetramethyl-6,18-bis(10-phenylanthracen-9-yl)hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182575
9-(9,10-dinaphthalen-2-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
CID 58323017
2-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122426146
9-(7,8-dihydronaphthalen-2-yl)-10-(6,7-dihydrophenanthren-9-yl)-2,3-dihydroanthracene
CID 123848237
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130212205
9-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-10-[8-[(1Z,3Z)-penta-1,3-dienyl]dibenzothiophen-3-yl]anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 118402207

Frequently Asked Questions

What is the IUPAC name of 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene?
The IUPAC name of 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene (CID 130212066) is 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene.
What is the SMILES notation for 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene?
The canonical SMILES for 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene is C/C=C\c1c(C)sc2cc3c4c(ccc3cc12)C(C)(C)c1cc(-c2c3ccccc3c(-c3ccc5c(c3)CCC=C5)c3ccccc23)ccc1-4.
What is the InChIKey of 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene?
The InChIKey is BGYBKVDPOHTVME-XGICHPGQSA-N. The full InChI is InChI=1S/C49H38S/c1-5-12-35-29(2)50-45-28-41-32(26-42(35)45)22-24-43-48(41)40-23-21-34(27-44(40)49(43,3)4)47-38-17-10-8-15-36(38)46(37-16-9-11-18-39(37)47)33-20-19-30-13-6-7-14-31(30)25-33/h5-6,8-13,15-28H,7,14H2,1-4H3/b12-5-.
What are the key properties of 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene?
6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene has a molecular weight of 658.91 g/mol, XLogP of 14.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene is sourced from PubChem (CID 130212066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).