9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene

C135H138 — CID 102513210

About 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene

9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene (PubChem CID 102513210) has the molecular formula C135H138 and a molecular weight of 1760.59 g/mol. Its IUPAC name is 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
• PubChem CID: 102513210
• Molecular Formula: C135H138
• Molecular Weight: 1760.59 g/mol
• Exact Mass: 1759.08
• IUPAC Name: 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4)c2-3)C(CCCCCC)(CCCCCC)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2-1
• InChI: InChI=1S/C135H138/c1-7-13-19-34-89-133(90-35-20-14-8-2)123-88-86-118(115-77-73-112(74-78-115)109-65-61-106(62-66-109)103-55-49-100(50-56-103)97-41-28-25-29-42-97)95-122(123)128-130-127(121-87-85-119(96-125(121)135(130,93-38-23-17-11-5)94-39-24-18-12-6)116-79-75-113(76-80-116)110-67-63-107(64-68-110)104-57-51-101(52-58-104)98-43-30-26-31-44-98)131-129(132(128)133)126-120(47-40-48-124(126)134(131,91-36-21-15-9-3)92-37-22-16-10-4)117-83-81-114(82-84-117)111-71-69-108(70-72-111)105-59-53-102(54-60-105)99-45-32-27-33-46-99/h25-33,40-88,95-96H,7-24,34-39,89-94H2,1-6H3
• InChIKey: YICHGLAAXSBPLF-UHFFFAOYSA-N
• XLogP: 40.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 42
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1760.59
LogP ≤ 5	40.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?

The IUPAC name of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene (CID 102513210) is 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene.

What is the SMILES notation for 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?

The canonical SMILES for 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4)c2-3)C(CCCCCC)(CCCCCC)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2-1.

What is the InChIKey of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?

The InChIKey is YICHGLAAXSBPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H138/c1-7-13-19-34-89-133(90-35-20-14-8-2)123-88-86-118(115-77-73-112(74-78-115)109-65-61-106(62-66-109)103-55-49-100(50-56-103)97-41-28-25-29-42-97)95-122(123)128-130-127(121-87-85-119(96-125(121)135(130,93-38-23-17-11-5)94-39-24-18-12-6)116-79-75-113(76-80-116)110-67-63-107(64-68-110)104-57-51-101(52-58-104)98-43-30-26-31-44-98)131-129(132(128)133)126-120(47-40-48-124(126)134(131,91-36-21-15-9-3)92-37-22-16-10-4)117-83-81-114(82-84-117)111-71-69-108(70-72-111)105-59-53-102(54-60-105)99-45-32-27-33-46-99/h25-33,40-88,95-96H,7-24,34-39,89-94H2,1-6H3.

What are the key properties of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?

9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene has a molecular weight of 1760.59 g/mol, XLogP of 40.31, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene is sourced from PubChem (CID 102513210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).