12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene

About 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene

12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene (PubChem CID 146482181) has the molecular formula C76H86S5 and a molecular weight of 1159.86 g/mol. Its IUPAC name is 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene.

Molecular Properties

Compound Name	12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene
PubChem CID	146482181
Molecular Formula	C76H86S5
Molecular Weight	1159.86 g/mol
Exact Mass	1158.53
IUPAC Name	12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene
SMILES	CCCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5ccsc5c32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2c-4sc3c2sc2ccsc23)cc1
InChI	InChI=1S/C76H86S5/c1-5-9-13-17-20-24-28-54-33-41-58(42-34-54)75(57-39-31-53(32-40-57)27-23-16-12-8-4)63-52-62-64(51-61(63)69-67(75)71-65(79-69)47-49-77-71)76(59-43-35-55(36-44-59)29-25-21-18-14-10-6-2,60-45-37-56(38-46-60)30-26-22-19-15-11-7-3)68-70(62)81-74-72-66(48-50-78-72)80-73(68)74/h31-52H,5-30H2,1-4H3
InChIKey	FRCFUTGPWKVWJD-UHFFFAOYSA-N
XLogP	25.01
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	30
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.86
LogP ≤ 5	25.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene?

The IUPAC name of 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene (CID 146482181) is 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene.

What is the SMILES notation for 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene?

The canonical SMILES for 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene is CCCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5ccsc5c32)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2c-4sc3c2sc2ccsc23)cc1.

What is the InChIKey of 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene?

The InChIKey is FRCFUTGPWKVWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H86S5/c1-5-9-13-17-20-24-28-54-33-41-58(42-34-54)75(57-39-31-53(32-40-57)27-23-16-12-8-4)63-52-62-64(51-61(63)69-67(75)71-65(79-69)47-49-77-71)76(59-43-35-55(36-44-59)29-25-21-18-14-10-6-2,60-45-37-56(38-46-60)30-26-22-19-15-11-7-3)68-70(62)81-74-72-66(48-50-78-72)80-73(68)74/h31-52H,5-30H2,1-4H3.

What are the key properties of 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene?

12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene has a molecular weight of 1159.86 g/mol, XLogP of 25.01, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene is sourced from PubChem (CID 146482181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).