(1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin

C54H38Br2F12N4 — CID 102296621

IUPAC(1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin
SMILESFC(F)(F)c1c(C(F)(F)F)c2n(CCCBr)c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCBr)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C54H38Br2F12N4/c55-27-13-29-71-47-39(31-15-5-1-6-16-31)35-23-24-36(69-35)40(32-17-7-2-8-18-32)49-45(53(63,64)65)46(54(66,67)68)50(72(49)30-14-28-56)42(34-21-11-4-12-22-34)38-26-25-37(70-38)41(33-19-9-3-10-20-33)48(71)44(52(60,61)62)43(47)51(57,58)59/h1-12,15-26,69-70H,13-14,27-30H2/b39-35-,40-36-,41-37-,42-38-,47-39-,48-41-,49-40-,50-42-
InChIKeyNXYQTPIZAKKJOP-YORGVJJOSA-N
MW1130.71 g/mol
LogP12.89
Rot. Bonds10

About (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin

(1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin (PubChem CID 102296621) has the molecular formula C54H38Br2F12N4 and a molecular weight of 1130.71 g/mol. Its IUPAC name is (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name(1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin
PubChem CID102296621
Molecular FormulaC54H38Br2F12N4
Molecular Weight1130.71 g/mol
Exact Mass1128.13
IUPAC Name(1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin
SMILESFC(F)(F)c1c(C(F)(F)F)c2n(CCCBr)c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCBr)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C54H38Br2F12N4/c55-27-13-29-71-47-39(31-15-5-1-6-16-31)35-23-24-36(69-35)40(32-17-7-2-8-18-32)49-45(53(63,64)65)46(54(66,67)68)50(72(49)30-14-28-56)42(34-21-11-4-12-22-34)38-26-25-37(70-38)41(33-19-9-3-10-20-33)48(71)44(52(60,61)62)43(47)51(57,58)59/h1-12,15-26,69-70H,13-14,27-30H2/b39-35-,40-36-,41-37-,42-38-,47-39-,48-41-,49-40-,50-42-
InChIKeyNXYQTPIZAKKJOP-YORGVJJOSA-N
XLogP12.89
TPSA41.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.71
LogP ≤ 512.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin with MolForge

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Related Compounds

2,3,7,8,12,13,17,18-Octafluoro-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
CID 54568080
2,3,7,8,17,18,22,24-Octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 91135125
(1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin
CID 102296620
(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-21,22,23,24-tetrahydroporphyrin
CID 102296625
1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone
CID 102296628
(1Z,4Z,10Z,14Z)-5,10,15,20-tetraphenyl-24-prop-2-enyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin
CID 102296630
3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol
CID 102296631
(2R,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-26-prop-2-enyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene
CID 137284861
(2Z,6Z,12Z,16Z)-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,25,26,27-tetrazahexacyclo[9.9.5.13,6.113,16.08,25.018,21]heptacosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 137284924
(2S,11Z,15Z,21Z)-2,11,16,21-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,25,26,27-tetrazahexacyclo[20.2.1.112,15.117,20.02,7.06,10]heptacosa-1(25),7,9,11,13,15,17,19,21,23-decaene
CID 137284925
(2S,10Z,14Z,20Z)-2,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-5,24,25,26-tetrazahexacyclo[19.2.1.111,14.116,19.02,6.05,9]hexacosa-1(24),6,8,10,12,14,16,18,20,22-decaene
CID 137284929
(1Z,4Z,10Z,14Z)-24-(4-bromobutyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin
CID 137284930

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin?
The IUPAC name of (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin (CID 102296621) is (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin.
What is the SMILES notation for (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin?
The canonical SMILES for (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin is FC(F)(F)c1c(C(F)(F)F)c2n(CCCBr)c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1CCCBr)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.
What is the InChIKey of (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin?
The InChIKey is NXYQTPIZAKKJOP-YORGVJJOSA-N. The full InChI is InChI=1S/C54H38Br2F12N4/c55-27-13-29-71-47-39(31-15-5-1-6-16-31)35-23-24-36(69-35)40(32-17-7-2-8-18-32)49-45(53(63,64)65)46(54(66,67)68)50(72(49)30-14-28-56)42(34-21-11-4-12-22-34)38-26-25-37(70-38)41(33-19-9-3-10-20-33)48(71)44(52(60,61)62)43(47)51(57,58)59/h1-12,15-26,69-70H,13-14,27-30H2/b39-35-,40-36-,41-37-,42-38-,47-39-,48-41-,49-40-,50-42-.
What are the key properties of (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin?
(1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin has a molecular weight of 1130.71 g/mol, XLogP of 12.89, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 102296621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).