(7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene

C112H42 — CID 139249889

IUPAC(7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene
SMILESCc1ccc(C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c(c(c%23c-8c8c%22c%22c(c%23c%24c%25c(c2c2c%26c3c(c%10c47)c3c%11c%14c4c3c%26c3c7c2c%25c2c%10c%24c%22c%21c%10c%19c(c%10c%18c%15c4c%103)c27)[C@@]5%23c2ccc(C)cc2)[C@@]68c2ccc(C)cc2)[C@@]9%12c2ccc(C)cc2)[C@@]%13%16c2ccc(C)cc2)C%17%20c2ccc(C)cc2)cc1
InChIInChI=1S/C112H42/c1-31-7-19-37(20-8-31)107-89-69-57-53-51-50-43-45-47-44-46-48(43)60-62(50)80-82-63(51)65(57)77-73-67(69)83-87-85-86-88-84-68-70-58-54(56(46)72-76(60)94-98(80)112(42-29-17-36(6)18-30-42)100(82)96(77)110(91(73)85,40-25-13-34(4)14-26-40)104(88)106(112)102(84)108(94,90(70)72)38-21-9-32(2)10-22-38)52-49(44)61-59(47)75(71(89)55(45)53)93(107)97-79(61)81-64(52)66(58)78-74(68)92(86)109(39-23-11-33(3)12-24-39)95(78)99(81)111(97,105(101(83)107)103(87)109)41-27-15-35(5)16-28-41/h7-30H,1-6H3/t107?,108?,109-,110-,111+,112+/m0/s1
InChIKeyQKFANTHGYMIIEV-QXCLDPTPSA-N
MW1387.57 g/mol
LogP26.51
Rot. Bonds6

About (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene

(7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene (PubChem CID 139249889) has the molecular formula C112H42 and a molecular weight of 1387.57 g/mol. Its IUPAC name is (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene.

Molecular Properties

Compound Name(7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene
PubChem CID139249889
Molecular FormulaC112H42
Molecular Weight1387.57 g/mol
Exact Mass1386.33
IUPAC Name(7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene
SMILESCc1ccc(C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c(c(c%23c-8c8c%22c%22c(c%23c%24c%25c(c2c2c%26c3c(c%10c47)c3c%11c%14c4c3c%26c3c7c2c%25c2c%10c%24c%22c%21c%10c%19c(c%10c%18c%15c4c%103)c27)[C@@]5%23c2ccc(C)cc2)[C@@]68c2ccc(C)cc2)[C@@]9%12c2ccc(C)cc2)[C@@]%13%16c2ccc(C)cc2)C%17%20c2ccc(C)cc2)cc1
InChIInChI=1S/C112H42/c1-31-7-19-37(20-8-31)107-89-69-57-53-51-50-43-45-47-44-46-48(43)60-62(50)80-82-63(51)65(57)77-73-67(69)83-87-85-86-88-84-68-70-58-54(56(46)72-76(60)94-98(80)112(42-29-17-36(6)18-30-42)100(82)96(77)110(91(73)85,40-25-13-34(4)14-26-40)104(88)106(112)102(84)108(94,90(70)72)38-21-9-32(2)10-22-38)52-49(44)61-59(47)75(71(89)55(45)53)93(107)97-79(61)81-64(52)66(58)78-74(68)92(86)109(39-23-11-33(3)12-24-39)95(78)99(81)111(97,105(101(83)107)103(87)109)41-27-15-35(5)16-28-41/h7-30H,1-6H3/t107?,108?,109-,110-,111+,112+/m0/s1
InChIKeyQKFANTHGYMIIEV-QXCLDPTPSA-N
XLogP26.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.57
LogP ≤ 526.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene?
The IUPAC name of (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene (CID 139249889) is (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene.
What is the SMILES notation for (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene?
The canonical SMILES for (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene is Cc1ccc(C23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c(c(c%23c-8c8c%22c%22c(c%23c%24c%25c(c2c2c%26c3c(c%10c47)c3c%11c%14c4c3c%26c3c7c2c%25c2c%10c%24c%22c%21c%10c%19c(c%10c%18c%15c4c%103)c27)[C@@]5%23c2ccc(C)cc2)[C@@]68c2ccc(C)cc2)[C@@]9%12c2ccc(C)cc2)[C@@]%13%16c2ccc(C)cc2)C%17%20c2ccc(C)cc2)cc1.
What is the InChIKey of (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene?
The InChIKey is QKFANTHGYMIIEV-QXCLDPTPSA-N. The full InChI is InChI=1S/C112H42/c1-31-7-19-37(20-8-31)107-89-69-57-53-51-50-43-45-47-44-46-48(43)60-62(50)80-82-63(51)65(57)77-73-67(69)83-87-85-86-88-84-68-70-58-54(56(46)72-76(60)94-98(80)112(42-29-17-36(6)18-30-42)100(82)96(77)110(91(73)85,40-25-13-34(4)14-26-40)104(88)106(112)102(84)108(94,90(70)72)38-21-9-32(2)10-22-38)52-49(44)61-59(47)75(71(89)55(45)53)93(107)97-79(61)81-64(52)66(58)78-74(68)92(86)109(39-23-11-33(3)12-24-39)95(78)99(81)111(97,105(101(83)107)103(87)109)41-27-15-35(5)16-28-41/h7-30H,1-6H3/t107?,108?,109-,110-,111+,112+/m0/s1.
What are the key properties of (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene?
(7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene has a molecular weight of 1387.57 g/mol, XLogP of 26.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene is sourced from PubChem (CID 139249889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).