14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C47H30S — CID 169035220

IUPAC14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1sc3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3c21
InChIInChI=1S/C47H30S/c1-47(2)39-13-6-5-11-37(39)45-40(47)24-25-41-46(45)38-23-18-30(26-42(38)48-41)32-19-14-28-17-22-36-34(20-15-29-16-21-35(32)43(28)44(29)36)33-12-7-9-27-8-3-4-10-31(27)33/h3-26H,1-2H3
InChIKeyPMNTXWZZFREJAL-UHFFFAOYSA-N
MW626.82 g/mol
LogP13.75
Rot. Bonds2

About 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 169035220) has the molecular formula C47H30S and a molecular weight of 626.82 g/mol. Its IUPAC name is 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID169035220
Molecular FormulaC47H30S
Molecular Weight626.82 g/mol
Exact Mass626.21
IUPAC Name14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1sc3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3c21
InChIInChI=1S/C47H30S/c1-47(2)39-13-6-5-11-37(39)45-40(47)24-25-41-46(45)38-23-18-30(26-42(38)48-41)32-19-14-28-17-22-36-34(20-15-29-16-21-35(32)43(28)44(29)36)33-12-7-9-27-8-3-4-10-31(27)33/h3-26H,1-2H3
InChIKeyPMNTXWZZFREJAL-UHFFFAOYSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

16,16-dimethyl-20-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 130213403
14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169035215
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
9,9-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189917
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426884
14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 157246234
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130213446
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
15,15-dimethyl-19-[4-(5-naphthalen-1-ylbenzo[10]annulen-12-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 130212226
7,7,12,12-tetramethyl-10-[6-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-10-yl)pyren-1-yl]indeno[1,2-c]fluorene
CID 156675148

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 169035220) is 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1sc3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3c21.
What is the InChIKey of 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is PMNTXWZZFREJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30S/c1-47(2)39-13-6-5-11-37(39)45-40(47)24-25-41-46(45)38-23-18-30(26-42(38)48-41)32-19-14-28-17-22-36-34(20-15-29-16-21-35(32)43(28)44(29)36)33-12-7-9-27-8-3-4-10-31(27)33/h3-26H,1-2H3.
What are the key properties of 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 626.82 g/mol, XLogP of 13.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 169035220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).