9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C150H219N3 — CID 102198459

IUPAC9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCCCCCCCn1c2cc(-c3ccc(CCCCCCCCC)cc3)c(-c3ccc(CCCCCCCCC)cc3)cc2c2c1c1c3cc(-c4ccc(CCCCCCCCC)cc4)c(-c4ccc(CCCCCCCCC)cc4)cc3n(CCCCCCCCCCCC)c1c1c3cc(-c4ccc(CCCCCCCCC)cc4)c(-c4ccc(CCCCCCCCC)cc4)cc3n(CCCCCCCCCCCC)c21
InChIInChI=1S/C150H219N3/c1-10-19-28-37-46-49-52-61-70-79-112-151-142-118-136(130-106-94-124(95-107-130)85-76-67-58-43-34-25-16-7)133(127-100-88-121(89-101-127)82-73-64-55-40-31-22-13-4)115-139(142)145-148(151)146-140-116-134(128-102-90-122(91-103-128)83-74-65-56-41-32-23-14-5)137(131-108-96-125(97-109-131)86-77-68-59-44-35-26-17-8)119-143(140)152(113-80-71-62-53-50-47-38-29-20-11-2)150(146)147-141-117-135(129-104-92-123(93-105-129)84-75-66-57-42-33-24-15-6)138(132-110-98-126(99-111-132)87-78-69-60-45-36-27-18-9)120-144(141)153(149(145)147)114-81-72-63-54-51-48-39-30-21-12-3/h88-111,115-120H,10-87,112-114H2,1-9H3
InChIKeyCGMYUYGVRUQANW-UHFFFAOYSA-N
MW2064.42 g/mol
LogP49.53
Rot. Bonds87

About 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 102198459) has the molecular formula C150H219N3 and a molecular weight of 2064.42 g/mol. Its IUPAC name is 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID102198459
Molecular FormulaC150H219N3
Molecular Weight2064.42 g/mol
Exact Mass2062.72
IUPAC Name9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCCCCCCCn1c2cc(-c3ccc(CCCCCCCCC)cc3)c(-c3ccc(CCCCCCCCC)cc3)cc2c2c1c1c3cc(-c4ccc(CCCCCCCCC)cc4)c(-c4ccc(CCCCCCCCC)cc4)cc3n(CCCCCCCCCCCC)c1c1c3cc(-c4ccc(CCCCCCCCC)cc4)c(-c4ccc(CCCCCCCCC)cc4)cc3n(CCCCCCCCCCCC)c21
InChIInChI=1S/C150H219N3/c1-10-19-28-37-46-49-52-61-70-79-112-151-142-118-136(130-106-94-124(95-107-130)85-76-67-58-43-34-25-16-7)133(127-100-88-121(89-101-127)82-73-64-55-40-31-22-13-4)115-139(142)145-148(151)146-140-116-134(128-102-90-122(91-103-128)83-74-65-56-41-32-23-14-5)137(131-108-96-125(97-109-131)86-77-68-59-44-35-26-17-8)119-143(140)152(113-80-71-62-53-50-47-38-29-20-11-2)150(146)147-141-117-135(129-104-92-123(93-105-129)84-75-66-57-42-33-24-15-6)138(132-110-98-126(99-111-132)87-78-69-60-45-36-27-18-9)120-144(141)153(149(145)147)114-81-72-63-54-51-48-39-30-21-12-3/h88-111,115-120H,10-87,112-114H2,1-9H3
InChIKeyCGMYUYGVRUQANW-UHFFFAOYSA-N
XLogP49.53
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds87
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002064.42
LogP ≤ 549.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
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Frequently Asked Questions

What is the IUPAC name of 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 102198459) is 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is CCCCCCCCCCCCn1c2cc(-c3ccc(CCCCCCCCC)cc3)c(-c3ccc(CCCCCCCCC)cc3)cc2c2c1c1c3cc(-c4ccc(CCCCCCCCC)cc4)c(-c4ccc(CCCCCCCCC)cc4)cc3n(CCCCCCCCCCCC)c1c1c3cc(-c4ccc(CCCCCCCCC)cc4)c(-c4ccc(CCCCCCCCC)cc4)cc3n(CCCCCCCCCCCC)c21.
What is the InChIKey of 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is CGMYUYGVRUQANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H219N3/c1-10-19-28-37-46-49-52-61-70-79-112-151-142-118-136(130-106-94-124(95-107-130)85-76-67-58-43-34-25-16-7)133(127-100-88-121(89-101-127)82-73-64-55-40-31-22-13-4)115-139(142)145-148(151)146-140-116-134(128-102-90-122(91-103-128)83-74-65-56-41-32-23-14-5)137(131-108-96-125(97-109-131)86-77-68-59-44-35-26-17-8)119-143(140)152(113-80-71-62-53-50-47-38-29-20-11-2)150(146)147-141-117-135(129-104-92-123(93-105-129)84-75-66-57-42-33-24-15-6)138(132-110-98-126(99-111-132)87-78-69-60-45-36-27-18-9)120-144(141)153(149(145)147)114-81-72-63-54-51-48-39-30-21-12-3/h88-111,115-120H,10-87,112-114H2,1-9H3.
What are the key properties of 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 2064.42 g/mol, XLogP of 49.53, 87 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27-tridodecyl-5,6,14,15,23,24-hexakis(4-nonylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 102198459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).